1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one

C13H17Cl2NO — CID 54160856

IUPAC1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C13H17Cl2NO/c1-11(17)10-12-2-4-13(5-3-12)16(8-6-14)9-7-15/h2-5H,6-10H2,1H3
InChIKeyOOHLRHIKXFSALR-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.10
Rot. Bonds7

About 1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one

1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one (PubChem CID 54160856) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one
PubChem CID54160856
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C13H17Cl2NO/c1-11(17)10-12-2-4-13(5-3-12)16(8-6-14)9-7-15/h2-5H,6-10H2,1H3
InChIKeyOOHLRHIKXFSALR-UHFFFAOYSA-N
XLogP3.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Chlorambucil
CID 2708
4-(Bis(2-chloroethyl)amino)benzaldehyde
CID 71018
4-(Bis(2-chloroethyl)amino)benzeneacetic acid
CID 25306
4,4'-(3-Oxo-1,5-pentanediyl)bis(N,N-dimethyl-N-2-propenylbenzenaminium) dibromide
CID 9820
4-Dimethylaminoacetophenone
CID 75037
p-Toluidine, N,N-bis(2-chloroethyl)-
CID 100400
BW284C51
CID 1338
3-[4-[4-[Bis(2-chloroethyl)amino]phenyl]butanoylamino]propyl-trimethylazanium iodide
CID 9828402
1-(4-(Dimethylamino)Phenyl)Propan-1-One
CID 117839
Benzamide, m-(bis(2-chloroethyl)amino)-N,N-dimethyl-
CID 212742
4-(Bis(2-chloroethyl)amino)benzenepropanoic acid
CID 23198
Pyruvic acid, 3-(p-(bis(2-chloroethyl)amino)phenyl)-
CID 96022

Frequently Asked Questions

What is the IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one?
The IUPAC name of 1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one (CID 54160856) is 1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one?
The canonical SMILES for 1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one is CC(=O)Cc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one?
The InChIKey is OOHLRHIKXFSALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-11(17)10-12-2-4-13(5-3-12)16(8-6-14)9-7-15/h2-5H,6-10H2,1H3.
What are the key properties of 1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one?
1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one has a molecular weight of 274.19 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one is sourced from PubChem (CID 54160856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).