N-[(4-methylphenyl)methyl]prop-2-yn-1-amine;hydrochloride

C11H14ClN — CID 17332569

IUPACN-[(4-methylphenyl)methyl]prop-2-yn-1-amine;hydrochloride
SMILESC#CCNCc1ccc(C)cc1.Cl
InChIInChI=1S/C11H13N.ClH/c1-3-8-12-9-11-6-4-10(2)5-7-11;/h1,4-7,12H,8-9H2,2H3;1H
InChIKeyIMVZBSOJEOUBEN-UHFFFAOYSA-N
MW195.69 g/mol
LogP2.14
Rot. Bonds3

About N-[(4-methylphenyl)methyl]prop-2-yn-1-amine;hydrochloride

N-[(4-methylphenyl)methyl]prop-2-yn-1-amine;hydrochloride (PubChem CID 17332569) has the molecular formula C11H14ClN and a molecular weight of 195.69 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]prop-2-yn-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]prop-2-yn-1-amine;hydrochloride
PubChem CID17332569
Molecular FormulaC11H14ClN
Molecular Weight195.69 g/mol
Exact Mass195.08
IUPAC NameN-[(4-methylphenyl)methyl]prop-2-yn-1-amine;hydrochloride
SMILESC#CCNCc1ccc(C)cc1.Cl
InChIInChI=1S/C11H13N.ClH/c1-3-8-12-9-11-6-4-10(2)5-7-11;/h1,4-7,12H,8-9H2,2H3;1H
InChIKeyIMVZBSOJEOUBEN-UHFFFAOYSA-N
XLogP2.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 52.14
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

CID 4688
CID 4688
CID 7669
CID 7669
CID 5963
CID 5963
CID 9373
CID 9373
CID 7681
CID 7681
CID 68315
CID 68315
CID 200718
CID 200718
CID 7656
CID 7656
CID 66133
CID 66133
CID 66035
CID 66035
CID 66024
CID 66024
CID 84352
CID 84352

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]prop-2-yn-1-amine;hydrochloride?
The IUPAC name of N-[(4-methylphenyl)methyl]prop-2-yn-1-amine;hydrochloride (CID 17332569) is N-[(4-methylphenyl)methyl]prop-2-yn-1-amine;hydrochloride.
What is the SMILES notation for N-[(4-methylphenyl)methyl]prop-2-yn-1-amine;hydrochloride?
The canonical SMILES for N-[(4-methylphenyl)methyl]prop-2-yn-1-amine;hydrochloride is C#CCNCc1ccc(C)cc1.Cl.
What is the InChIKey of N-[(4-methylphenyl)methyl]prop-2-yn-1-amine;hydrochloride?
The InChIKey is IMVZBSOJEOUBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.ClH/c1-3-8-12-9-11-6-4-10(2)5-7-11;/h1,4-7,12H,8-9H2,2H3;1H.
What are the key properties of N-[(4-methylphenyl)methyl]prop-2-yn-1-amine;hydrochloride?
N-[(4-methylphenyl)methyl]prop-2-yn-1-amine;hydrochloride has a molecular weight of 195.69 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]prop-2-yn-1-amine;hydrochloride is sourced from PubChem (CID 17332569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).