N'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine

C12H19ClN2 — CID 83961338

IUPACN'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine
SMILESNCCCCNCCc1ccc(Cl)cc1
InChIInChI=1S/C12H19ClN2/c13-12-5-3-11(4-6-12)7-10-15-9-2-1-8-14/h3-6,15H,1-2,7-10,14H2
InChIKeyLJEPAKYMTPHDSU-UHFFFAOYSA-N
MW226.75 g/mol
LogP2.21
Rot. Bonds7

About N'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine

N'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine (PubChem CID 83961338) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is N'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine
PubChem CID83961338
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC NameN'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine
SMILESNCCCCNCCc1ccc(Cl)cc1
InChIInChI=1S/C12H19ClN2/c13-12-5-3-11(4-6-12)7-10-15-9-2-1-8-14/h3-6,15H,1-2,7-10,14H2
InChIKeyLJEPAKYMTPHDSU-UHFFFAOYSA-N
XLogP2.21
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 52.21
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

N,N'-bis[2-(4-chlorophenyl)ethyl]octane-1,8-diamine;dihydrobromide
CID 3029595
N,N'-bis[2-(4-chlorophenyl)ethyl]hexane-1,6-diamine;dihydrobromide
CID 3028564
N'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine
CID 115201435
N'-[2-(4-fluoro-3-methylphenyl)ethyl]butane-1,4-diamine
CID 115201373
4-[2-(4-chlorophenyl)ethylamino]butanoic acid
CID 61380549
4-[2-(4-chlorophenyl)ethylamino]-N'-hydroxybutanimidamide
CID 77032070
N'-[3-(2-phenylethylamino)propyl]propane-1,3-diamine
CID 57144095
3-[2-[6-[2-(4-chlorophenyl)ethylamino]hexylamino]ethyl]phenol;hydrobromide
CID 44522479
N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine
CID 131985015
2-(4-chlorophenyl)-N-ethylethanamine;hydrochloride
CID 69026677
N-[3-(4-chlorophenyl)propyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine
CID 44522466
N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine
CID 115197303

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine?
The IUPAC name of N'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine (CID 83961338) is N'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine.
What is the SMILES notation for N'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine?
The canonical SMILES for N'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine is NCCCCNCCc1ccc(Cl)cc1.
What is the InChIKey of N'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine?
The InChIKey is LJEPAKYMTPHDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c13-12-5-3-11(4-6-12)7-10-15-9-2-1-8-14/h3-6,15H,1-2,7-10,14H2.
What are the key properties of N'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine?
N'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine has a molecular weight of 226.75 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chlorophenyl)ethyl]butane-1,4-diamine is sourced from PubChem (CID 83961338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).