2-N-(3-ethynylphenyl)propane-1,2-diamine

C11H14N2 — CID 82503374

IUPAC2-N-(3-ethynylphenyl)propane-1,2-diamine
SMILESC#Cc1cccc(NC(C)CN)c1
InChIInChI=1S/C11H14N2/c1-3-10-5-4-6-11(7-10)13-9(2)8-12/h1,4-7,9,13H,8,12H2,2H3
InChIKeyBXMDGHNVKYAFFF-UHFFFAOYSA-N
MW174.25 g/mol
LogP1.43
Rot. Bonds3

About 2-N-(3-ethynylphenyl)propane-1,2-diamine

2-N-(3-ethynylphenyl)propane-1,2-diamine (PubChem CID 82503374) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 2-N-(3-ethynylphenyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-ethynylphenyl)propane-1,2-diamine
PubChem CID82503374
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name2-N-(3-ethynylphenyl)propane-1,2-diamine
SMILESC#Cc1cccc(NC(C)CN)c1
InChIInChI=1S/C11H14N2/c1-3-10-5-4-6-11(7-10)13-9(2)8-12/h1,4-7,9,13H,8,12H2,2H3
InChIKeyBXMDGHNVKYAFFF-UHFFFAOYSA-N
XLogP1.43
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-aminopropan-2-ylamino)benzonitrile
CID 82503421
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3-ethynyl-N-(4-phenylbutan-2-yl)aniline
CID 43095441
3-ethynyl-N-nonan-2-ylaniline
CID 43129671
2-N-(3-propan-2-ylphenyl)propane-1,2-diamine
CID 103387503
3-ethynyl-N-(5-methylheptan-3-yl)aniline
CID 43106510
3-ethynyl-N-[4-(furan-2-yl)butan-2-yl]aniline
CID 43478753
2-[3-(1-aminopropan-2-ylamino)phenyl]acetonitrile
CID 130704957
3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43189639
4-[1-(3-ethynylanilino)ethyl]phenol
CID 43189626
3-ethynyl-N-(1-thiophen-2-ylethyl)aniline
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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-ethynylphenyl)propane-1,2-diamine?
The IUPAC name of 2-N-(3-ethynylphenyl)propane-1,2-diamine (CID 82503374) is 2-N-(3-ethynylphenyl)propane-1,2-diamine.
What is the SMILES notation for 2-N-(3-ethynylphenyl)propane-1,2-diamine?
The canonical SMILES for 2-N-(3-ethynylphenyl)propane-1,2-diamine is C#Cc1cccc(NC(C)CN)c1.
What is the InChIKey of 2-N-(3-ethynylphenyl)propane-1,2-diamine?
The InChIKey is BXMDGHNVKYAFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-3-10-5-4-6-11(7-10)13-9(2)8-12/h1,4-7,9,13H,8,12H2,2H3.
What are the key properties of 2-N-(3-ethynylphenyl)propane-1,2-diamine?
2-N-(3-ethynylphenyl)propane-1,2-diamine has a molecular weight of 174.25 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-ethynylphenyl)propane-1,2-diamine is sourced from PubChem (CID 82503374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).