tert-butyl N,N-bis(2-aminoethyl)carbamate;tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate

C22H44Cl2N6O6 — CID 161343209

IUPACtert-butyl N,N-bis(2-aminoethyl)carbamate;tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCN)CCN.CC(C)(C)OC(=O)N(CCNC(=O)CCl)CCNC(=O)CCl
InChIInChI=1S/C13H23Cl2N3O4.C9H21N3O2/c1-13(2,3)22-12(21)18(6-4-16-10(19)8-14)7-5-17-11(20)9-15;1-9(2,3)14-8(13)12(6-4-10)7-5-11/h4-9H2,1-3H3,(H,16,19)(H,17,20);4-7,10-11H2,1-3H3
InChIKeyVMYHNQPMGBYCEA-UHFFFAOYSA-N
MW559.54 g/mol
LogP1.07
Rot. Bonds12

About tert-butyl N,N-bis(2-aminoethyl)carbamate;tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate

tert-butyl N,N-bis(2-aminoethyl)carbamate;tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate (PubChem CID 161343209) has the molecular formula C22H44Cl2N6O6 and a molecular weight of 559.54 g/mol. Its IUPAC name is tert-butyl N,N-bis(2-aminoethyl)carbamate;tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N,N-bis(2-aminoethyl)carbamate;tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate
PubChem CID161343209
Molecular FormulaC22H44Cl2N6O6
Molecular Weight559.54 g/mol
Exact Mass558.27
IUPAC Nametert-butyl N,N-bis(2-aminoethyl)carbamate;tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCN)CCN.CC(C)(C)OC(=O)N(CCNC(=O)CCl)CCNC(=O)CCl
InChIInChI=1S/C13H23Cl2N3O4.C9H21N3O2/c1-13(2,3)22-12(21)18(6-4-16-10(19)8-14)7-5-17-11(20)9-15;1-9(2,3)14-8(13)12(6-4-10)7-5-11/h4-9H2,1-3H3,(H,16,19)(H,17,20);4-7,10-11H2,1-3H3
InChIKeyVMYHNQPMGBYCEA-UHFFFAOYSA-N
XLogP1.07
TPSA169.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.54
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis(2-aminoethyl)carbamate;tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N,N-bis(2-aminoethyl)carbamate;tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate (CID 161343209) is tert-butyl N,N-bis(2-aminoethyl)carbamate;tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N,N-bis(2-aminoethyl)carbamate;tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N,N-bis(2-aminoethyl)carbamate;tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate is CC(C)(C)OC(=O)N(CCN)CCN.CC(C)(C)OC(=O)N(CCNC(=O)CCl)CCNC(=O)CCl.
What is the InChIKey of tert-butyl N,N-bis(2-aminoethyl)carbamate;tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate?
The InChIKey is VMYHNQPMGBYCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23Cl2N3O4.C9H21N3O2/c1-13(2,3)22-12(21)18(6-4-16-10(19)8-14)7-5-17-11(20)9-15;1-9(2,3)14-8(13)12(6-4-10)7-5-11/h4-9H2,1-3H3,(H,16,19)(H,17,20);4-7,10-11H2,1-3H3.
What are the key properties of tert-butyl N,N-bis(2-aminoethyl)carbamate;tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate?
tert-butyl N,N-bis(2-aminoethyl)carbamate;tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate has a molecular weight of 559.54 g/mol, XLogP of 1.07, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N,N-bis(2-aminoethyl)carbamate;tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate is sourced from PubChem (CID 161343209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).