(E)-N-[1-(2-chlorophenyl)ethyl]pent-3-en-1-amine

C13H18ClN — CID 115677066

IUPAC(E)-N-[1-(2-chlorophenyl)ethyl]pent-3-en-1-amine
SMILESC/C=C/CCNC(C)c1ccccc1Cl
InChIInChI=1S/C13H18ClN/c1-3-4-7-10-15-11(2)12-8-5-6-9-13(12)14/h3-6,8-9,11,15H,7,10H2,1-2H3/b4-3+
InChIKeyZYUHBVDHDMHZJQ-ONEGZZNKSA-N
MW223.75 g/mol
LogP3.96
Rot. Bonds5

About (E)-N-[1-(2-chlorophenyl)ethyl]pent-3-en-1-amine

(E)-N-[1-(2-chlorophenyl)ethyl]pent-3-en-1-amine (PubChem CID 115677066) has the molecular formula C13H18ClN and a molecular weight of 223.75 g/mol. Its IUPAC name is (E)-N-[1-(2-chlorophenyl)ethyl]pent-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-[1-(2-chlorophenyl)ethyl]pent-3-en-1-amine
PubChem CID115677066
Molecular FormulaC13H18ClN
Molecular Weight223.75 g/mol
Exact Mass223.11
IUPAC Name(E)-N-[1-(2-chlorophenyl)ethyl]pent-3-en-1-amine
SMILESC/C=C/CCNC(C)c1ccccc1Cl
InChIInChI=1S/C13H18ClN/c1-3-4-7-10-15-11(2)12-8-5-6-9-13(12)14/h3-6,8-9,11,15H,7,10H2,1-2H3/b4-3+
InChIKeyZYUHBVDHDMHZJQ-ONEGZZNKSA-N
XLogP3.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.75
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-(4-chlorophenyl)ethyl]pent-3-en-1-amine
CID 115890056
(1S)-1-(2-chlorophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 81379566
N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine
CID 60895776
N-[1-(2-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine
CID 103605352
N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 81379336
N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28649407
(1S)-1-(2-chlorophenyl)-N-(2-cyclopropylethyl)ethanamine
CID 81378406
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
N-[(1S)-1-(2-chlorophenyl)ethyl]-3-phenylbutan-1-amine
CID 81377419
3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N'-hydroxypropanimidamide
CID 81378564
N-[1-(2-chlorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64547504

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(2-chlorophenyl)ethyl]pent-3-en-1-amine?
The IUPAC name of (E)-N-[1-(2-chlorophenyl)ethyl]pent-3-en-1-amine (CID 115677066) is (E)-N-[1-(2-chlorophenyl)ethyl]pent-3-en-1-amine.
What is the SMILES notation for (E)-N-[1-(2-chlorophenyl)ethyl]pent-3-en-1-amine?
The canonical SMILES for (E)-N-[1-(2-chlorophenyl)ethyl]pent-3-en-1-amine is C/C=C/CCNC(C)c1ccccc1Cl.
What is the InChIKey of (E)-N-[1-(2-chlorophenyl)ethyl]pent-3-en-1-amine?
The InChIKey is ZYUHBVDHDMHZJQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H18ClN/c1-3-4-7-10-15-11(2)12-8-5-6-9-13(12)14/h3-6,8-9,11,15H,7,10H2,1-2H3/b4-3+.
What are the key properties of (E)-N-[1-(2-chlorophenyl)ethyl]pent-3-en-1-amine?
(E)-N-[1-(2-chlorophenyl)ethyl]pent-3-en-1-amine has a molecular weight of 223.75 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(2-chlorophenyl)ethyl]pent-3-en-1-amine is sourced from PubChem (CID 115677066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).