2-N-but-3-ynyl-3-phenylpropane-1,2-diamine

C13H18N2 — CID 116641200

IUPAC2-N-but-3-ynyl-3-phenylpropane-1,2-diamine
SMILESC#CCCNC(CN)Cc1ccccc1
InChIInChI=1S/C13H18N2/c1-2-3-9-15-13(11-14)10-12-7-5-4-6-8-12/h1,4-8,13,15H,3,9-11,14H2
InChIKeyLDIKABGWAMCEKK-UHFFFAOYSA-N
MW202.30 g/mol
LogP1.17
Rot. Bonds6

About 2-N-but-3-ynyl-3-phenylpropane-1,2-diamine

2-N-but-3-ynyl-3-phenylpropane-1,2-diamine (PubChem CID 116641200) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-N-but-3-ynyl-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-but-3-ynyl-3-phenylpropane-1,2-diamine
PubChem CID116641200
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name2-N-but-3-ynyl-3-phenylpropane-1,2-diamine
SMILESC#CCCNC(CN)Cc1ccccc1
InChIInChI=1S/C13H18N2/c1-2-3-9-15-13(11-14)10-12-7-5-4-6-8-12/h1,4-8,13,15H,3,9-11,14H2
InChIKeyLDIKABGWAMCEKK-UHFFFAOYSA-N
XLogP1.17
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 51.17
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

3-[(1-amino-3-phenylpropan-2-yl)amino]propan-1-ol
CID 65378024
(2R)-1-N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-N-propylpentane-1,2-diamine
CID 10588599
N-but-3-ynyl-1-(4-phenylphenyl)ethane-1,2-diamine
CID 116641279
3-(1-phenylbutan-2-ylamino)propanenitrile
CID 79007282
2-N-(2-methoxypropyl)-3-phenylpropane-1,2-diamine
CID 102697099
2-N-cyclopropyl-3-phenylpropane-1,2-diamine
CID 62070151
N-(1,3-diphenylpropan-2-yl)pent-4-yn-2-amine
CID 104716082
methyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate
CID 139471015
2-N-(2-fluorophenyl)-3-phenylpropane-1,2-diamine
CID 65378979
1-phenyl-N-propylhept-5-yn-2-amine
CID 104804600
(2R)-3-phenyl-2-(propylamino)propan-1-ol
CID 59859919
1-(3-chlorophenyl)-N-propylhex-5-yn-2-amine
CID 55247955

Frequently Asked Questions

What is the IUPAC name of 2-N-but-3-ynyl-3-phenylpropane-1,2-diamine?
The IUPAC name of 2-N-but-3-ynyl-3-phenylpropane-1,2-diamine (CID 116641200) is 2-N-but-3-ynyl-3-phenylpropane-1,2-diamine.
What is the SMILES notation for 2-N-but-3-ynyl-3-phenylpropane-1,2-diamine?
The canonical SMILES for 2-N-but-3-ynyl-3-phenylpropane-1,2-diamine is C#CCCNC(CN)Cc1ccccc1.
What is the InChIKey of 2-N-but-3-ynyl-3-phenylpropane-1,2-diamine?
The InChIKey is LDIKABGWAMCEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-2-3-9-15-13(11-14)10-12-7-5-4-6-8-12/h1,4-8,13,15H,3,9-11,14H2.
What are the key properties of 2-N-but-3-ynyl-3-phenylpropane-1,2-diamine?
2-N-but-3-ynyl-3-phenylpropane-1,2-diamine has a molecular weight of 202.30 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-but-3-ynyl-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 116641200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).