4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine

C37H67Cl9N7O8P3 — CID 173047145

IUPAC4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
SMILESO=C(O)CCCc1ccc(N(CCCl)CCCl)cc1.O=P1(N(CCCl)CCCl)NCCCO1.O=P1(N(CCCl)CCCl)OCCCN1CCCl.O=P1(NCCCl)OCCCN1CCCl
InChIInChI=1S/C14H19Cl2NO2.C9H18Cl3N2O2P.2C7H15Cl2N2O2P/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19;10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12;8-2-4-10-14(12)11(6-3-9)5-1-7-13-14;8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h4-7H,1-3,8-11H2,(H,18,19);1-9H2;2*1-7H2,(H,10,12)
InChIKeyPVQVTEIMPFRGIZ-UHFFFAOYSA-N
MW1149.98 g/mol
LogP9.98
Rot. Bonds26

About 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine

4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine (PubChem CID 173047145) has the molecular formula C37H67Cl9N7O8P3 and a molecular weight of 1149.98 g/mol. Its IUPAC name is 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine.

Molecular Properties

Compound Name4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
PubChem CID173047145
Molecular FormulaC37H67Cl9N7O8P3
Molecular Weight1149.98 g/mol
Exact Mass1145.15
IUPAC Name4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
SMILESO=C(O)CCCc1ccc(N(CCCl)CCCl)cc1.O=P1(N(CCCl)CCCl)NCCCO1.O=P1(N(CCCl)CCCl)OCCCN1CCCl.O=P1(NCCCl)OCCCN1CCCl
InChIInChI=1S/C14H19Cl2NO2.C9H18Cl3N2O2P.2C7H15Cl2N2O2P/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19;10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12;8-2-4-10-14(12)11(6-3-9)5-1-7-13-14;8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h4-7H,1-3,8-11H2,(H,18,19);1-9H2;2*1-7H2,(H,10,12)
InChIKeyPVQVTEIMPFRGIZ-UHFFFAOYSA-N
XLogP9.98
TPSA156.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.98
LogP ≤ 59.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The IUPAC name of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine (CID 173047145) is 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine.
What is the SMILES notation for 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The canonical SMILES for 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine is O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1.O=P1(N(CCCl)CCCl)NCCCO1.O=P1(N(CCCl)CCCl)OCCCN1CCCl.O=P1(NCCCl)OCCCN1CCCl.
What is the InChIKey of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The InChIKey is PVQVTEIMPFRGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2.C9H18Cl3N2O2P.2C7H15Cl2N2O2P/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19;10-2-6-13-5-1-9-16-17(13,15)14(7-3-11)8-4-12;8-2-4-10-14(12)11(6-3-9)5-1-7-13-14;8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h4-7H,1-3,8-11H2,(H,18,19);1-9H2;2*1-7H2,(H,10,12).
What are the key properties of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine has a molecular weight of 1149.98 g/mol, XLogP of 9.98, 26 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,3-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;N,N,3-tris(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine is sourced from PubChem (CID 173047145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).