N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine

C12H26Cl2N2 — CID 19785

IUPACN',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine
SMILESCCN(CC)CCCCN(CCCl)CCCl
InChIInChI=1S/C12H26Cl2N2/c1-3-15(4-2)9-5-6-10-16(11-7-13)12-8-14/h3-12H2,1-2H3
InChIKeyWVCPVAJAWQCJQT-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.89
Rot. Bonds11

About N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine

N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine (PubChem CID 19785) has the molecular formula C12H26Cl2N2 and a molecular weight of 269.26 g/mol. Its IUPAC name is N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine.

Molecular Properties

Compound NameN',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine
PubChem CID19785
Molecular FormulaC12H26Cl2N2
Molecular Weight269.26 g/mol
Exact Mass268.15
IUPAC NameN',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine
SMILESCCN(CC)CCCCN(CCCl)CCCl
InChIInChI=1S/C12H26Cl2N2/c1-3-15(4-2)9-5-6-10-16(11-7-13)12-8-14/h3-12H2,1-2H3
InChIKeyWVCPVAJAWQCJQT-UHFFFAOYSA-N
XLogP2.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine?
The IUPAC name of N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine (CID 19785) is N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine.
What is the SMILES notation for N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine?
The canonical SMILES for N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine is CCN(CC)CCCCN(CCCl)CCCl.
What is the InChIKey of N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine?
The InChIKey is WVCPVAJAWQCJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26Cl2N2/c1-3-15(4-2)9-5-6-10-16(11-7-13)12-8-14/h3-12H2,1-2H3.
What are the key properties of N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine?
N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine has a molecular weight of 269.26 g/mol, XLogP of 2.89, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine is sourced from PubChem (CID 19785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).