(Z)-3-chloro-2-methyl-N-[2-(3-methylphenyl)ethyl]prop-2-en-1-amine

C13H18ClN — CID 106437692

IUPAC(Z)-3-chloro-2-methyl-N-[2-(3-methylphenyl)ethyl]prop-2-en-1-amine
SMILESC/C(=C/Cl)CNCCc1cccc(C)c1
InChIInChI=1S/C13H18ClN/c1-11-4-3-5-13(8-11)6-7-15-10-12(2)9-14/h3-5,8-9,15H,6-7,10H2,1-2H3/b12-9-
InChIKeyPLJPTVOQNYHAOH-XFXZXTDPSA-N
MW223.75 g/mol
LogP3.27
Rot. Bonds5

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

(Z)-3-chloro-2-methyl-N-[2-(3-methylphenyl)ethyl]prop-2-en-1-amine (PubChem CID 106437692) has the molecular formula C13H18ClN and a molecular weight of 223.75 g/mol. Its IUPAC name is (Z)-3-chloro-2-methyl-N-[2-(3-methylphenyl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(Z)-3-chloro-2-methyl-N-[2-(3-methylphenyl)ethyl]prop-2-en-1-amine
PubChem CID106437692
Molecular FormulaC13H18ClN
Molecular Weight223.75 g/mol
Exact Mass223.11
IUPAC Name(Z)-3-chloro-2-methyl-N-[2-(3-methylphenyl)ethyl]prop-2-en-1-amine
SMILESC/C(=C/Cl)CNCCc1cccc(C)c1
InChIInChI=1S/C13H18ClN/c1-11-4-3-5-13(8-11)6-7-15-10-12(2)9-14/h3-5,8-9,15H,6-7,10H2,1-2H3/b12-9-
InChIKeyPLJPTVOQNYHAOH-XFXZXTDPSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.75
LogP ≤ 53.27
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

(Z)-3-chloro-2-methyl-N-[(3-methylphenyl)methyl]prop-2-en-1-amine
CID 106437509
1-[2-(3-methylphenyl)ethylamino]propan-2-one
CID 115235071
2-(3-methylphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 55062468
4-[2-(3-methylphenyl)ethylamino]butan-2-one
CID 115235975
2-[2-(3-methylphenyl)ethylamino]-N-propan-2-ylacetamide
CID 62314829
tert-butyl 2-[2-(3-methylphenyl)ethylamino]acetate
CID 62313916
3-chloro-N-[2-(3-methylphenyl)ethyl]propan-1-amine
CID 115215880
(E)-3-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 106437319
(2R)-1-[2-(3-methylphenyl)ethylamino]propan-2-ol
CID 106932064
(Z)-2-methyl-4-[2-(3-methylphenyl)ethylamino]but-2-enoic acid
CID 103247981
4-[[2-(3-methylphenyl)ethylamino]methyl]phenol
CID 62314610
5-[2-(3-methylphenyl)ethylamino]pentan-1-ol
CID 62315190

Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-2-methyl-N-[2-(3-methylphenyl)ethyl]prop-2-en-1-amine?
The IUPAC name of (Z)-3-chloro-2-methyl-N-[2-(3-methylphenyl)ethyl]prop-2-en-1-amine (CID 106437692) is (Z)-3-chloro-2-methyl-N-[2-(3-methylphenyl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for (Z)-3-chloro-2-methyl-N-[2-(3-methylphenyl)ethyl]prop-2-en-1-amine?
The canonical SMILES for (Z)-3-chloro-2-methyl-N-[2-(3-methylphenyl)ethyl]prop-2-en-1-amine is C/C(=C/Cl)CNCCc1cccc(C)c1.
What is the InChIKey of (Z)-3-chloro-2-methyl-N-[2-(3-methylphenyl)ethyl]prop-2-en-1-amine?
The InChIKey is PLJPTVOQNYHAOH-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H18ClN/c1-11-4-3-5-13(8-11)6-7-15-10-12(2)9-14/h3-5,8-9,15H,6-7,10H2,1-2H3/b12-9-.
What are the key properties of (Z)-3-chloro-2-methyl-N-[2-(3-methylphenyl)ethyl]prop-2-en-1-amine?
(Z)-3-chloro-2-methyl-N-[2-(3-methylphenyl)ethyl]prop-2-en-1-amine has a molecular weight of 223.75 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-2-methyl-N-[2-(3-methylphenyl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 106437692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).