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

C12H19ClN2 — CID 60895776

IUPACN'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine
SMILESCC(NCCCCN)c1ccccc1Cl
InChIInChI=1S/C12H19ClN2/c1-10(15-9-5-4-8-14)11-6-2-3-7-12(11)13/h2-3,6-7,10,15H,4-5,8-9,14H2,1H3
InChIKeySVNWWENYEHAMBP-UHFFFAOYSA-N
MW226.75 g/mol
LogP2.73
Rot. Bonds6

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

N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine (PubChem CID 60895776) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine
PubChem CID60895776
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC NameN'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine
SMILESCC(NCCCCN)c1ccccc1Cl
InChIInChI=1S/C12H19ClN2/c1-10(15-9-5-4-8-14)11-6-2-3-7-12(11)13/h2-3,6-7,10,15H,4-5,8-9,14H2,1H3
InChIKeySVNWWENYEHAMBP-UHFFFAOYSA-N
XLogP2.73
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 52.73
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-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28649407
N'-[1-(2-ethylphenyl)ethyl]butane-1,4-diamine
CID 177368271
N-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine
CID 103916408
N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine
CID 114209435
3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propane-1-sulfonamide
CID 94036457
N'-[(1S)-1-(2,3-dichlorophenyl)ethyl]ethane-1,2-diamine
CID 129414495
5-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N'-hydroxypentanimidamide
CID 81378812
N-[1-(2-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115666747
N'-[1-(2-methylphenyl)ethyl]propane-1,3-diamine
CID 60889520
N-[(1S)-1-(2-chlorophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657896
(1S)-1-(2-chlorophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 81379566
methyl 4-[1-(2-chlorophenyl)ethylamino]butanoate
CID 60694137

Frequently Asked Questions

What is the IUPAC name of N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine?
The IUPAC name of N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine (CID 60895776) is N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine.
What is the SMILES notation for N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine?
The canonical SMILES for N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine is CC(NCCCCN)c1ccccc1Cl.
What is the InChIKey of N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine?
The InChIKey is SVNWWENYEHAMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-10(15-9-5-4-8-14)11-6-2-3-7-12(11)13/h2-3,6-7,10,15H,4-5,8-9,14H2,1H3.
What are the key properties of N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine?
N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine has a molecular weight of 226.75 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine is sourced from PubChem (CID 60895776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).