N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine

C18H22Cl2N2 — CID 131985015

IUPACN,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine
SMILESClc1ccc(CNCCCCNCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H22Cl2N2/c19-17-7-3-15(4-8-17)13-21-11-1-2-12-22-14-16-5-9-18(20)10-6-16/h3-10,21-22H,1-2,11-14H2
InChIKeyHCTOCMSGHOCFQA-UHFFFAOYSA-N
MW337.29 g/mol
LogP4.65
Rot. Bonds9

About N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine

N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine (PubChem CID 131985015) has the molecular formula C18H22Cl2N2 and a molecular weight of 337.29 g/mol. Its IUPAC name is N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine
PubChem CID131985015
Molecular FormulaC18H22Cl2N2
Molecular Weight337.29 g/mol
Exact Mass336.12
IUPAC NameN,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine
SMILESClc1ccc(CNCCCCNCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H22Cl2N2/c19-17-7-3-15(4-8-17)13-21-11-1-2-12-22-14-16-5-9-18(20)10-6-16/h3-10,21-22H,1-2,11-14H2
InChIKeyHCTOCMSGHOCFQA-UHFFFAOYSA-N
XLogP4.65
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methylamino]propan-1-ol;hydrochloride
CID 47000639
N'-[(4-chlorophenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215378
3-[(4-chlorophenyl)methylamino]propane-1-sulfonic acid
CID 83329287
4-[(4-chlorophenyl)methylamino]butane-1-sulfonic acid
CID 134087004
4-[(4-chlorophenyl)methylamino]butanamide
CID 60865007
N-[(4-chlorophenyl)methyl]-3-methoxypropan-1-amine;hydrochloride
CID 17206437
N-[(4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657714
N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
N-[(4-chlorophenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17206435
5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]pentan-1-ol
CID 17211516
4-[(4-chlorophenyl)methylamino]-N,N-dimethylbutanamide
CID 54941099
N-[(4-chlorophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethoxy)propan-1-amine
CID 75529948

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine?
The IUPAC name of N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine (CID 131985015) is N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine.
What is the SMILES notation for N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine?
The canonical SMILES for N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine is Clc1ccc(CNCCCCNCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine?
The InChIKey is HCTOCMSGHOCFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2/c19-17-7-3-15(4-8-17)13-21-11-1-2-12-22-14-16-5-9-18(20)10-6-16/h3-10,21-22H,1-2,11-14H2.
What are the key properties of N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine?
N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine has a molecular weight of 337.29 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 131985015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).