4-(3-chlorophenyl)-N-(2-methylpropyl)but-3-en-1-amine

C14H20ClN — CID 79598788

IUPAC4-(3-chlorophenyl)-N-(2-methylpropyl)but-3-en-1-amine
SMILESCC(C)CNCCC=Cc1cccc(Cl)c1
InChIInChI=1S/C14H20ClN/c1-12(2)11-16-9-4-3-6-13-7-5-8-14(15)10-13/h3,5-8,10,12,16H,4,9,11H2,1-2H3
InChIKeyZGNZSVSEYHROQS-UHFFFAOYSA-N
MW237.77 g/mol
LogP3.99
Rot. Bonds6

About 4-(3-chlorophenyl)-N-(2-methylpropyl)but-3-en-1-amine

4-(3-chlorophenyl)-N-(2-methylpropyl)but-3-en-1-amine (PubChem CID 79598788) has the molecular formula C14H20ClN and a molecular weight of 237.77 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-(2-methylpropyl)but-3-en-1-amine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-(2-methylpropyl)but-3-en-1-amine
PubChem CID79598788
Molecular FormulaC14H20ClN
Molecular Weight237.77 g/mol
Exact Mass237.13
IUPAC Name4-(3-chlorophenyl)-N-(2-methylpropyl)but-3-en-1-amine
SMILESCC(C)CNCCC=Cc1cccc(Cl)c1
InChIInChI=1S/C14H20ClN/c1-12(2)11-16-9-4-3-6-13-7-5-8-14(15)10-13/h3,5-8,10,12,16H,4,9,11H2,1-2H3
InChIKeyZGNZSVSEYHROQS-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
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

(E)-N-(2-methylpropyl)-4-[3-(2-methylpropyl)phenyl]but-3-en-1-amine
CID 116546333
4-(3-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine
CID 79598026
5-(3-chlorophenyl)-4-methyl-N-(2-methylpropyl)pent-3-en-1-amine
CID 79607300
(Z)-4-(3-chlorophenyl)but-3-en-1-amine
CID 58679830
4-(furan-3-yl)-N-(2-methylpropyl)but-3-en-1-amine
CID 79598273
5-(2,6-dichlorophenyl)-N-(2-methylpropyl)pent-3-en-1-amine
CID 79598142
N-[(E)-3-[3-(difluoromethyl)phenyl]prop-2-enyl]-2-methylpropan-1-amine
CID 113329486
N-(2-methylpropyl)-4-naphthalen-1-ylbut-3-en-1-amine
CID 79598011
(E)-4-(6-chloro-2,3-difluorophenyl)-N-(2-methylpropyl)but-3-en-1-amine
CID 114275301
N-[3-(3,5-dichlorophenyl)prop-2-enyl]-2-methylpropan-1-amine
CID 79348417
5-(3-chlorophenyl)pent-4-enoic acid
CID 72993428
5-(2,5-dichlorophenyl)-4-methyl-N-(2-methylpropyl)pent-3-en-1-amine
CID 79607900

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-(2-methylpropyl)but-3-en-1-amine?
The IUPAC name of 4-(3-chlorophenyl)-N-(2-methylpropyl)but-3-en-1-amine (CID 79598788) is 4-(3-chlorophenyl)-N-(2-methylpropyl)but-3-en-1-amine.
What is the SMILES notation for 4-(3-chlorophenyl)-N-(2-methylpropyl)but-3-en-1-amine?
The canonical SMILES for 4-(3-chlorophenyl)-N-(2-methylpropyl)but-3-en-1-amine is CC(C)CNCCC=Cc1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-N-(2-methylpropyl)but-3-en-1-amine?
The InChIKey is ZGNZSVSEYHROQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN/c1-12(2)11-16-9-4-3-6-13-7-5-8-14(15)10-13/h3,5-8,10,12,16H,4,9,11H2,1-2H3.
What are the key properties of 4-(3-chlorophenyl)-N-(2-methylpropyl)but-3-en-1-amine?
4-(3-chlorophenyl)-N-(2-methylpropyl)but-3-en-1-amine has a molecular weight of 237.77 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-(2-methylpropyl)but-3-en-1-amine is sourced from PubChem (CID 79598788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).