2-methyl-1-N-(3-phenylprop-2-ynyl)propane-1,2-diamine

C13H18N2 — CID 102014487

IUPAC2-methyl-1-N-(3-phenylprop-2-ynyl)propane-1,2-diamine
SMILESCC(C)(N)CNCC#Cc1ccccc1
InChIInChI=1S/C13H18N2/c1-13(2,14)11-15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,15H,10-11,14H2,1-2H3
InChIKeyUFCHVMZLJUSVDA-UHFFFAOYSA-N
MW202.30 g/mol
LogP1.37
Rot. Bonds3

About 2-methyl-1-N-(3-phenylprop-2-ynyl)propane-1,2-diamine

2-methyl-1-N-(3-phenylprop-2-ynyl)propane-1,2-diamine (PubChem CID 102014487) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-methyl-1-N-(3-phenylprop-2-ynyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-methyl-1-N-(3-phenylprop-2-ynyl)propane-1,2-diamine
PubChem CID102014487
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name2-methyl-1-N-(3-phenylprop-2-ynyl)propane-1,2-diamine
SMILESCC(C)(N)CNCC#Cc1ccccc1
InChIInChI=1S/C13H18N2/c1-13(2,14)11-15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,15H,10-11,14H2,1-2H3
InChIKeyUFCHVMZLJUSVDA-UHFFFAOYSA-N
XLogP1.37
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2,2,3-trimethyl-N-(3-phenylprop-2-ynyl)butan-1-amine
CID 114099863
3-phenyl-N-propylprop-2-yn-1-amine
CID 4717506
N-[(4-ethylcyclohexyl)methyl]-3-phenylprop-2-yn-1-amine
CID 62338995
4-(3-phenylprop-2-ynylamino)benzoic acid
CID 13017537
2-fluoro-N-(3-phenylprop-2-ynyl)aniline
CID 55060373
2-amino-N-(3-phenylprop-2-ynyl)acetamide
CID 112687685
N-(3-phenylprop-2-ynyl)pent-2-en-1-amine
CID 146019761
4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline
CID 63487578
4-[(3-phenylprop-2-ynylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532149
N-(3-phenylprop-2-ynyl)naphthalen-1-amine
CID 62340347
N-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 62340877
3,3,3-trifluoro-2-methyl-2-(3-phenylprop-2-ynylamino)propanoic acid
CID 79788692

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-N-(3-phenylprop-2-ynyl)propane-1,2-diamine?
The IUPAC name of 2-methyl-1-N-(3-phenylprop-2-ynyl)propane-1,2-diamine (CID 102014487) is 2-methyl-1-N-(3-phenylprop-2-ynyl)propane-1,2-diamine.
What is the SMILES notation for 2-methyl-1-N-(3-phenylprop-2-ynyl)propane-1,2-diamine?
The canonical SMILES for 2-methyl-1-N-(3-phenylprop-2-ynyl)propane-1,2-diamine is CC(C)(N)CNCC#Cc1ccccc1.
What is the InChIKey of 2-methyl-1-N-(3-phenylprop-2-ynyl)propane-1,2-diamine?
The InChIKey is UFCHVMZLJUSVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-13(2,14)11-15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,15H,10-11,14H2,1-2H3.
What are the key properties of 2-methyl-1-N-(3-phenylprop-2-ynyl)propane-1,2-diamine?
2-methyl-1-N-(3-phenylprop-2-ynyl)propane-1,2-diamine has a molecular weight of 202.30 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-N-(3-phenylprop-2-ynyl)propane-1,2-diamine is sourced from PubChem (CID 102014487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).