(E)-3-chloro-N-[1-(4-methylphenyl)ethyl]prop-2-en-1-amine

C12H16ClN — CID 103912955

IUPAC(E)-3-chloro-N-[1-(4-methylphenyl)ethyl]prop-2-en-1-amine
SMILESCc1ccc(C(C)NC/C=C/Cl)cc1
InChIInChI=1S/C12H16ClN/c1-10-4-6-12(7-5-10)11(2)14-9-3-8-13/h3-8,11,14H,9H2,1-2H3/b8-3+
InChIKeyKIFDWPDUTHYVNQ-FPYGCLRLSA-N
MW209.72 g/mol
LogP3.40
Rot. Bonds4

About (E)-3-chloro-N-[1-(4-methylphenyl)ethyl]prop-2-en-1-amine

(E)-3-chloro-N-[1-(4-methylphenyl)ethyl]prop-2-en-1-amine (PubChem CID 103912955) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is (E)-3-chloro-N-[1-(4-methylphenyl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-chloro-N-[1-(4-methylphenyl)ethyl]prop-2-en-1-amine
PubChem CID103912955
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC Name(E)-3-chloro-N-[1-(4-methylphenyl)ethyl]prop-2-en-1-amine
SMILESCc1ccc(C(C)NC/C=C/Cl)cc1
InChIInChI=1S/C12H16ClN/c1-10-4-6-12(7-5-10)11(2)14-9-3-8-13/h3-8,11,14H,9H2,1-2H3/b8-3+
InChIKeyKIFDWPDUTHYVNQ-FPYGCLRLSA-N
XLogP3.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-3-chloro-N-[1-(4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 103912541
(E)-N-[(1R)-1-(4-methylphenyl)ethyl]but-2-en-1-amine
CID 107899120
(E)-3-chloro-N-(1-thiophen-3-ylethyl)prop-2-en-1-amine
CID 107899906
(E)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-chloroprop-2-en-1-amine
CID 107900148
(E)-4-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]but-2-en-1-amine
CID 81430289
(E)-3-chloro-N-[1-(furan-2-yl)ethyl]prop-2-en-1-amine
CID 104578507
(E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine
CID 81430269
(E)-3-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-en-1-amine
CID 107900160
(E)-N-[(1R)-1-(4-methoxyphenyl)ethyl]but-2-en-1-amine
CID 107899124
(1R)-N-[(3,5-dichlorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81348826
(Z)-4-methyl-N-[(1S)-1-phenylethyl]pent-2-en-1-amine
CID 102078322
(1S)-N-(2-methoxyethyl)-1-(4-methylphenyl)ethanamine
CID 26601188

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-[1-(4-methylphenyl)ethyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-chloro-N-[1-(4-methylphenyl)ethyl]prop-2-en-1-amine (CID 103912955) is (E)-3-chloro-N-[1-(4-methylphenyl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-chloro-N-[1-(4-methylphenyl)ethyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-chloro-N-[1-(4-methylphenyl)ethyl]prop-2-en-1-amine is Cc1ccc(C(C)NC/C=C/Cl)cc1.
What is the InChIKey of (E)-3-chloro-N-[1-(4-methylphenyl)ethyl]prop-2-en-1-amine?
The InChIKey is KIFDWPDUTHYVNQ-FPYGCLRLSA-N. The full InChI is InChI=1S/C12H16ClN/c1-10-4-6-12(7-5-10)11(2)14-9-3-8-13/h3-8,11,14H,9H2,1-2H3/b8-3+.
What are the key properties of (E)-3-chloro-N-[1-(4-methylphenyl)ethyl]prop-2-en-1-amine?
(E)-3-chloro-N-[1-(4-methylphenyl)ethyl]prop-2-en-1-amine has a molecular weight of 209.72 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-[1-(4-methylphenyl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 103912955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).