N'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine

C15H22N2O — CID 55210968

IUPACN'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
SMILESC#CCCNCC(c1cccc(OC)c1)N(C)C
InChIInChI=1S/C15H22N2O/c1-5-6-10-16-12-15(17(2)3)13-8-7-9-14(11-13)18-4/h1,7-9,11,15-16H,6,10,12H2,2-4H3
InChIKeyXUCASDRCKGVHTN-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.91
Rot. Bonds7

About N'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine

N'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine (PubChem CID 55210968) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is N'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
PubChem CID55210968
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC NameN'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
SMILESC#CCCNCC(c1cccc(OC)c1)N(C)C
InChIInChI=1S/C15H22N2O/c1-5-6-10-16-12-15(17(2)3)13-8-7-9-14(11-13)18-4/h1,7-9,11,15-16H,6,10,12H2,2-4H3
InChIKeyXUCASDRCKGVHTN-UHFFFAOYSA-N
XLogP1.91
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-ethyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 43177837
N'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 81106317
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 103605338
N'-(2,2-dimethoxyethyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 63686447
methyl 3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]propanoate
CID 43093101
4-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylbutanenitrile
CID 65248514
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-pyrazol-1-ylethyl)ethane-1,2-diamine
CID 61491656
N'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 107899641
N'-(cyclobutylmethyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 65458499
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-methylbut-2-enyl)ethane-1,2-diamine
CID 103605370
4-[[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]methyl]phenol
CID 43823560
1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(2-methylphenyl)methyl]ethane-1,2-diamine
CID 43823561

Frequently Asked Questions

What is the IUPAC name of N'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine?
The IUPAC name of N'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine (CID 55210968) is N'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for N'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine is C#CCCNCC(c1cccc(OC)c1)N(C)C.
What is the InChIKey of N'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine?
The InChIKey is XUCASDRCKGVHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-5-6-10-16-12-15(17(2)3)13-8-7-9-14(11-13)18-4/h1,7-9,11,15-16H,6,10,12H2,2-4H3.
What are the key properties of N'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine?
N'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine has a molecular weight of 246.35 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 55210968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).