1-(3-chloro-5-methylphenyl)-N-methylhex-5-yn-1-amine

C14H18ClN — CID 105034185

IUPAC1-(3-chloro-5-methylphenyl)-N-methylhex-5-yn-1-amine
SMILESC#CCCCC(NC)c1cc(C)cc(Cl)c1
InChIInChI=1S/C14H18ClN/c1-4-5-6-7-14(16-3)12-8-11(2)9-13(15)10-12/h1,8-10,14,16H,5-7H2,2-3H3
InChIKeyBCZQNXIVIIDOAE-UHFFFAOYSA-N
MW235.76 g/mol
LogP3.71
Rot. Bonds5

About 1-(3-chloro-5-methylphenyl)-N-methylhex-5-yn-1-amine

1-(3-chloro-5-methylphenyl)-N-methylhex-5-yn-1-amine (PubChem CID 105034185) has the molecular formula C14H18ClN and a molecular weight of 235.76 g/mol. Its IUPAC name is 1-(3-chloro-5-methylphenyl)-N-methylhex-5-yn-1-amine.

Molecular Properties

Compound Name1-(3-chloro-5-methylphenyl)-N-methylhex-5-yn-1-amine
PubChem CID105034185
Molecular FormulaC14H18ClN
Molecular Weight235.76 g/mol
Exact Mass235.11
IUPAC Name1-(3-chloro-5-methylphenyl)-N-methylhex-5-yn-1-amine
SMILESC#CCCCC(NC)c1cc(C)cc(Cl)c1
InChIInChI=1S/C14H18ClN/c1-4-5-6-7-14(16-3)12-8-11(2)9-13(15)10-12/h1,8-10,14,16H,5-7H2,2-3H3
InChIKeyBCZQNXIVIIDOAE-UHFFFAOYSA-N
XLogP3.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.76
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-5-methylphenyl)-5,5,5-trifluoro-N-methylpentan-1-amine
CID 105024334
N-methyl-1-(2,4,6-trimethylphenyl)hex-5-yn-1-amine
CID 105033708
1-(3-chloro-4-iodophenyl)-N-methylhex-5-yn-1-amine
CID 103216178
1-(4-chloro-3-fluorophenyl)-N-methylhex-5-yn-1-amine
CID 107995061
1-(3-bromo-5-methylphenyl)hex-5-ynylhydrazine
CID 105333345
1-(3-chloro-5-methylphenyl)-4-methoxy-N,4-dimethylpentan-1-amine
CID 103031602
1-(5-bromothiophen-3-yl)-N-methylhex-5-yn-1-amine
CID 105179686
1-(3-bromo-5-methylphenyl)-N-ethylhex-5-yn-1-amine
CID 105033647
1-(3-iodophenyl)-N-methylhex-5-yn-1-amine
CID 105034072
1-(3,5-dimethylphenyl)-N-methylhexan-1-amine
CID 115797265
(1S)-1-(3-chloro-5-methylphenyl)-N-methylethanamine
CID 130671218
1-(3-fluoro-4-methoxyphenyl)-N-methylhex-5-yn-1-amine
CID 105033634

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methylphenyl)-N-methylhex-5-yn-1-amine?
The IUPAC name of 1-(3-chloro-5-methylphenyl)-N-methylhex-5-yn-1-amine (CID 105034185) is 1-(3-chloro-5-methylphenyl)-N-methylhex-5-yn-1-amine.
What is the SMILES notation for 1-(3-chloro-5-methylphenyl)-N-methylhex-5-yn-1-amine?
The canonical SMILES for 1-(3-chloro-5-methylphenyl)-N-methylhex-5-yn-1-amine is C#CCCCC(NC)c1cc(C)cc(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-methylphenyl)-N-methylhex-5-yn-1-amine?
The InChIKey is BCZQNXIVIIDOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN/c1-4-5-6-7-14(16-3)12-8-11(2)9-13(15)10-12/h1,8-10,14,16H,5-7H2,2-3H3.
What are the key properties of 1-(3-chloro-5-methylphenyl)-N-methylhex-5-yn-1-amine?
1-(3-chloro-5-methylphenyl)-N-methylhex-5-yn-1-amine has a molecular weight of 235.76 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-methylphenyl)-N-methylhex-5-yn-1-amine is sourced from PubChem (CID 105034185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).