(1S)-N-benzyl-1-(4-chlorophenyl)but-3-en-1-amine

C17H18ClN — CID 2431007

IUPAC(1S)-N-benzyl-1-(4-chlorophenyl)but-3-en-1-amine
SMILESC=CC[C@H](NCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN/c1-2-6-17(15-9-11-16(18)12-10-15)19-13-14-7-4-3-5-8-14/h2-5,7-12,17,19H,1,6,13H2/t17-/m0/s1
InChIKeyPDPJYNHHYJDVRH-KRWDZBQOSA-N
MW271.79 g/mol
LogP4.75
Rot. Bonds6

About (1S)-N-benzyl-1-(4-chlorophenyl)but-3-en-1-amine

(1S)-N-benzyl-1-(4-chlorophenyl)but-3-en-1-amine (PubChem CID 2431007) has the molecular formula C17H18ClN and a molecular weight of 271.79 g/mol. Its IUPAC name is (1S)-N-benzyl-1-(4-chlorophenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-N-benzyl-1-(4-chlorophenyl)but-3-en-1-amine
PubChem CID2431007
Molecular FormulaC17H18ClN
Molecular Weight271.79 g/mol
Exact Mass271.11
IUPAC Name(1S)-N-benzyl-1-(4-chlorophenyl)but-3-en-1-amine
SMILESC=CC[C@H](NCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN/c1-2-6-17(15-9-11-16(18)12-10-15)19-13-14-7-4-3-5-8-14/h2-5,7-12,17,19H,1,6,13H2/t17-/m0/s1
InChIKeyPDPJYNHHYJDVRH-KRWDZBQOSA-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

N-benzyl-1-(3-chlorophenyl)but-3-en-1-amine
CID 102395596
2-(benzylamino)-2-(4-chlorophenyl)ethanol
CID 61046547
2-chloro-N-[1-(4-chlorophenyl)but-3-enyl]aniline
CID 11335311
(1R)-N-benzyl-1-(3,4,5-trimethoxyphenyl)but-3-en-1-amine
CID 101268335
(2S)-2-(benzylamino)-2-(4-chlorophenyl)acetonitrile
CID 10716423
N-benzyl-1-(5-bromofuran-2-yl)but-3-en-1-amine
CID 3113916
N-[1-(4-chlorophenyl)but-3-enyl]pent-4-en-2-amine
CID 102574540
N-ethyl-1-(4-phenylphenyl)but-3-en-1-amine
CID 116660811
(1R)-N-[(4-methoxyphenyl)methyl]-1-naphthalen-2-ylbut-3-en-1-amine
CID 135000197
N-benzyl-1-(3,5-dichlorophenyl)ethane-1,2-diamine
CID 65383375
[(S)-(benzylamino)-(4-chlorophenyl)methyl]-hydroxy-oxophosphanium
CID 7005938
1-phenylbut-3-enylhydrazine
CID 105199312

Frequently Asked Questions

What is the IUPAC name of (1S)-N-benzyl-1-(4-chlorophenyl)but-3-en-1-amine?
The IUPAC name of (1S)-N-benzyl-1-(4-chlorophenyl)but-3-en-1-amine (CID 2431007) is (1S)-N-benzyl-1-(4-chlorophenyl)but-3-en-1-amine.
What is the SMILES notation for (1S)-N-benzyl-1-(4-chlorophenyl)but-3-en-1-amine?
The canonical SMILES for (1S)-N-benzyl-1-(4-chlorophenyl)but-3-en-1-amine is C=CC[C@H](NCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (1S)-N-benzyl-1-(4-chlorophenyl)but-3-en-1-amine?
The InChIKey is PDPJYNHHYJDVRH-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18ClN/c1-2-6-17(15-9-11-16(18)12-10-15)19-13-14-7-4-3-5-8-14/h2-5,7-12,17,19H,1,6,13H2/t17-/m0/s1.
What are the key properties of (1S)-N-benzyl-1-(4-chlorophenyl)but-3-en-1-amine?
(1S)-N-benzyl-1-(4-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 (1S)-N-benzyl-1-(4-chlorophenyl)but-3-en-1-amine is sourced from PubChem (CID 2431007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).