(E)-4-(3-chloro-4-methylphenyl)-N-propylbut-3-en-1-amine

C14H20ClN — CID 107561083

IUPAC(E)-4-(3-chloro-4-methylphenyl)-N-propylbut-3-en-1-amine
SMILESCCCNCC/C=C/c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H20ClN/c1-3-9-16-10-5-4-6-13-8-7-12(2)14(15)11-13/h4,6-8,11,16H,3,5,9-10H2,1-2H3/b6-4+
InChIKeyLLSFJAVJPQUPOE-GQCTYLIASA-N
MW237.77 g/mol
LogP4.05
Rot. Bonds6

About (E)-4-(3-chloro-4-methylphenyl)-N-propylbut-3-en-1-amine

(E)-4-(3-chloro-4-methylphenyl)-N-propylbut-3-en-1-amine (PubChem CID 107561083) has the molecular formula C14H20ClN and a molecular weight of 237.77 g/mol. Its IUPAC name is (E)-4-(3-chloro-4-methylphenyl)-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(3-chloro-4-methylphenyl)-N-propylbut-3-en-1-amine
PubChem CID107561083
Molecular FormulaC14H20ClN
Molecular Weight237.77 g/mol
Exact Mass237.13
IUPAC Name(E)-4-(3-chloro-4-methylphenyl)-N-propylbut-3-en-1-amine
SMILESCCCNCC/C=C/c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H20ClN/c1-3-9-16-10-5-4-6-13-8-7-12(2)14(15)11-13/h4,6-8,11,16H,3,5,9-10H2,1-2H3/b6-4+
InChIKeyLLSFJAVJPQUPOE-GQCTYLIASA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.77
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(4-chlorobut-1-enyl)-1-methylbenzene
CID 170498696
N-[(E)-4-(3-chloro-4-methylphenyl)but-3-enyl]cyclopropanamine
CID 107561085
2-chloro-4-[(E)-3-chloroprop-1-enyl]-1-methylbenzene
CID 106819246
3-(3,4-dichlorophenyl)-N-propylprop-2-en-1-amine
CID 79346821
4-(3,4-dimethoxyphenyl)-N-propylbut-3-en-1-amine
CID 79593408
4-(3,4-dimethylphenyl)-N-ethylbut-3-en-1-amine
CID 79592282
(E)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-N-propylbut-3-en-1-amine
CID 107290638
4-(4-propoxyphenyl)-N-propylbut-3-en-1-amine
CID 79590058
4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
CID 170495335
3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
4-(3-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine
CID 79598026
(E)-4-(4-chloro-1-ethylpyrazol-5-yl)-N-propylbut-3-en-1-amine
CID 114666215

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-chloro-4-methylphenyl)-N-propylbut-3-en-1-amine?
The IUPAC name of (E)-4-(3-chloro-4-methylphenyl)-N-propylbut-3-en-1-amine (CID 107561083) is (E)-4-(3-chloro-4-methylphenyl)-N-propylbut-3-en-1-amine.
What is the SMILES notation for (E)-4-(3-chloro-4-methylphenyl)-N-propylbut-3-en-1-amine?
The canonical SMILES for (E)-4-(3-chloro-4-methylphenyl)-N-propylbut-3-en-1-amine is CCCNCC/C=C/c1ccc(C)c(Cl)c1.
What is the InChIKey of (E)-4-(3-chloro-4-methylphenyl)-N-propylbut-3-en-1-amine?
The InChIKey is LLSFJAVJPQUPOE-GQCTYLIASA-N. The full InChI is InChI=1S/C14H20ClN/c1-3-9-16-10-5-4-6-13-8-7-12(2)14(15)11-13/h4,6-8,11,16H,3,5,9-10H2,1-2H3/b6-4+.
What are the key properties of (E)-4-(3-chloro-4-methylphenyl)-N-propylbut-3-en-1-amine?
(E)-4-(3-chloro-4-methylphenyl)-N-propylbut-3-en-1-amine has a molecular weight of 237.77 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-chloro-4-methylphenyl)-N-propylbut-3-en-1-amine is sourced from PubChem (CID 107561083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).