N-benzyl-1-(3-chlorophenyl)but-3-en-1-amine

C17H18ClN — CID 102395596

IUPACN-benzyl-1-(3-chlorophenyl)but-3-en-1-amine
SMILESC=CCC(NCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C17H18ClN/c1-2-7-17(15-10-6-11-16(18)12-15)19-13-14-8-4-3-5-9-14/h2-6,8-12,17,19H,1,7,13H2
InChIKeyHMFJCEMDYHPSJT-UHFFFAOYSA-N
MW271.79 g/mol
LogP4.75
Rot. Bonds6

About N-benzyl-1-(3-chlorophenyl)but-3-en-1-amine

N-benzyl-1-(3-chlorophenyl)but-3-en-1-amine (PubChem CID 102395596) has the molecular formula C17H18ClN and a molecular weight of 271.79 g/mol. Its IUPAC name is N-benzyl-1-(3-chlorophenyl)but-3-en-1-amine.

Molecular Properties

Compound NameN-benzyl-1-(3-chlorophenyl)but-3-en-1-amine
PubChem CID102395596
Molecular FormulaC17H18ClN
Molecular Weight271.79 g/mol
Exact Mass271.11
IUPAC NameN-benzyl-1-(3-chlorophenyl)but-3-en-1-amine
SMILESC=CCC(NCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C17H18ClN/c1-2-7-17(15-10-6-11-16(18)12-15)19-13-14-8-4-3-5-9-14/h2-6,8-12,17,19H,1,7,13H2
InChIKeyHMFJCEMDYHPSJT-UHFFFAOYSA-N
XLogP4.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N-benzyl-1-(4-chlorophenyl)but-3-en-1-amine
CID 2431007
1-(3-chlorophenyl)-N-methylbut-3-en-1-amine
CID 61380748
benzyl N-[1-(3-chlorophenyl)but-3-enyl]carbamate
CID 11438457
(1R)-N-benzyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-amine
CID 101268335
[4-[[1-(3-chlorophenyl)propylamino]methyl]phenyl]methanol
CID 103947369
2-(3-chlorophenyl)pent-4-enenitrile
CID 14326072
N-benzyl-1-(3,5-dichlorophenyl)ethane-1,2-diamine
CID 65383375
(1R)-1-(3-chlorophenyl)but-3-en-1-amine
CID 12984122
1-chloro-3-[(1S)-1-phenylbut-3-enoxy]benzene
CID 122689566
(1R)-N-[(4-methoxyphenyl)methyl]-1-naphthalen-2-ylbut-3-en-1-amine
CID 135000197
N-benzyl-1-(5-bromofuran-2-yl)but-3-en-1-amine
CID 3113916
2-(benzylamino)-2-(4-chlorophenyl)ethanol
CID 61046547

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(3-chlorophenyl)but-3-en-1-amine?
The IUPAC name of N-benzyl-1-(3-chlorophenyl)but-3-en-1-amine (CID 102395596) is N-benzyl-1-(3-chlorophenyl)but-3-en-1-amine.
What is the SMILES notation for N-benzyl-1-(3-chlorophenyl)but-3-en-1-amine?
The canonical SMILES for N-benzyl-1-(3-chlorophenyl)but-3-en-1-amine is C=CCC(NCc1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of N-benzyl-1-(3-chlorophenyl)but-3-en-1-amine?
The InChIKey is HMFJCEMDYHPSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN/c1-2-7-17(15-10-6-11-16(18)12-15)19-13-14-8-4-3-5-9-14/h2-6,8-12,17,19H,1,7,13H2.
What are the key properties of N-benzyl-1-(3-chlorophenyl)but-3-en-1-amine?
N-benzyl-1-(3-chlorophenyl)but-3-en-1-amine has a molecular weight of 271.79 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(3-chlorophenyl)but-3-en-1-amine is sourced from PubChem (CID 102395596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).