N'-(3-ethynylphenyl)-2-methylpropane-1,3-diamine

C12H16N2 — CID 130604392

IUPACN'-(3-ethynylphenyl)-2-methylpropane-1,3-diamine
SMILESC#Cc1cccc(NCC(C)CN)c1
InChIInChI=1S/C12H16N2/c1-3-11-5-4-6-12(7-11)14-9-10(2)8-13/h1,4-7,10,14H,8-9,13H2,2H3
InChIKeyGUDADVNVVWRHRN-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.67
Rot. Bonds4

About N'-(3-ethynylphenyl)-2-methylpropane-1,3-diamine

N'-(3-ethynylphenyl)-2-methylpropane-1,3-diamine (PubChem CID 130604392) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is N'-(3-ethynylphenyl)-2-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-ethynylphenyl)-2-methylpropane-1,3-diamine
PubChem CID130604392
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC NameN'-(3-ethynylphenyl)-2-methylpropane-1,3-diamine
SMILESC#Cc1cccc(NCC(C)CN)c1
InChIInChI=1S/C12H16N2/c1-3-11-5-4-6-12(7-11)14-9-10(2)8-13/h1,4-7,10,14H,8-9,13H2,2H3
InChIKeyGUDADVNVVWRHRN-UHFFFAOYSA-N
XLogP1.67
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.67
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

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CID 168636271
3-ethynyl-N-(2-fluoroethyl)aniline
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2-amino-3-(3-ethynylanilino)propanoic acid
CID 103230642
3-[[(2S)-2-methylbutyl]amino]benzonitrile
CID 28615968
3-ethynyl-N-pentylaniline
CID 28564079
3-ethynyl-N-(5-methylheptan-3-yl)aniline
CID 43106510
2-(3-ethynylanilino)-1-(2-methoxy-5-methylphenyl)ethanol
CID 60902936
1-(3-bromophenyl)-2-(3-ethynylanilino)ethanol
CID 60902934
2-(3-ethynylanilino)-1-(2-fluorophenyl)ethanol
CID 60902359
3-(3-ethynylanilino)-N-propan-2-ylpropanamide
CID 62624986

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethynylphenyl)-2-methylpropane-1,3-diamine?
The IUPAC name of N'-(3-ethynylphenyl)-2-methylpropane-1,3-diamine (CID 130604392) is N'-(3-ethynylphenyl)-2-methylpropane-1,3-diamine.
What is the SMILES notation for N'-(3-ethynylphenyl)-2-methylpropane-1,3-diamine?
The canonical SMILES for N'-(3-ethynylphenyl)-2-methylpropane-1,3-diamine is C#Cc1cccc(NCC(C)CN)c1.
What is the InChIKey of N'-(3-ethynylphenyl)-2-methylpropane-1,3-diamine?
The InChIKey is GUDADVNVVWRHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-3-11-5-4-6-12(7-11)14-9-10(2)8-13/h1,4-7,10,14H,8-9,13H2,2H3.
What are the key properties of N'-(3-ethynylphenyl)-2-methylpropane-1,3-diamine?
N'-(3-ethynylphenyl)-2-methylpropane-1,3-diamine has a molecular weight of 188.27 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethynylphenyl)-2-methylpropane-1,3-diamine is sourced from PubChem (CID 130604392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).