1-[2-[3-(dimethylamino)propoxy]-3-methylphenyl]butan-2-amine

C16H28N2O — CID 114526345

IUPAC1-[2-[3-(dimethylamino)propoxy]-3-methylphenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(C)c1OCCCN(C)C
InChIInChI=1S/C16H28N2O/c1-5-15(17)12-14-9-6-8-13(2)16(14)19-11-7-10-18(3)4/h6,8-9,15H,5,7,10-12,17H2,1-4H3
InChIKeyQFTJNORHXLQYQQ-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.61
Rot. Bonds8

About 1-[2-[3-(dimethylamino)propoxy]-3-methylphenyl]butan-2-amine

1-[2-[3-(dimethylamino)propoxy]-3-methylphenyl]butan-2-amine (PubChem CID 114526345) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-[2-[3-(dimethylamino)propoxy]-3-methylphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-[3-(dimethylamino)propoxy]-3-methylphenyl]butan-2-amine
PubChem CID114526345
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name1-[2-[3-(dimethylamino)propoxy]-3-methylphenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(C)c1OCCCN(C)C
InChIInChI=1S/C16H28N2O/c1-5-15(17)12-14-9-6-8-13(2)16(14)19-11-7-10-18(3)4/h6,8-9,15H,5,7,10-12,17H2,1-4H3
InChIKeyQFTJNORHXLQYQQ-UHFFFAOYSA-N
XLogP2.61
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-[3-(dimethylamino)propoxy]-3-methylphenyl]butan-2-amine 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

1-(2-but-3-enoxy-3-methylphenyl)butan-2-amine
CID 112615496
1-[2-(2-ethylbutoxy)-3-methylphenyl]butan-2-amine
CID 112615535
1-[2-[(2-fluorophenyl)methoxy]-3-methylphenyl]butan-2-amine
CID 115958198
1-[5-chloro-2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]butan-2-amine
CID 114526354
1-[3-methyl-2-(2-pyridin-3-ylethoxy)phenyl]butan-2-amine
CID 115958169
1-(3-methyl-2-pentoxyphenyl)propan-2-amine
CID 112615361
1-[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]propan-2-amine
CID 114526348
1-[3-ethoxy-2-(4-methoxybutoxy)phenyl]butan-2-amine
CID 104648823
1-[2-[(3-bromophenyl)methoxy]-3-methylphenyl]butan-2-amine
CID 115958219
1-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]butan-2-amine
CID 115958215
N-[2-(2-aminobutyl)phenyl]-N,2-dimethylaniline
CID 63816863
[2-[2-(dimethylamino)ethoxy]-3-methylphenyl]methanol
CID 112612503

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(dimethylamino)propoxy]-3-methylphenyl]butan-2-amine?
The IUPAC name of 1-[2-[3-(dimethylamino)propoxy]-3-methylphenyl]butan-2-amine (CID 114526345) is 1-[2-[3-(dimethylamino)propoxy]-3-methylphenyl]butan-2-amine.
What is the SMILES notation for 1-[2-[3-(dimethylamino)propoxy]-3-methylphenyl]butan-2-amine?
The canonical SMILES for 1-[2-[3-(dimethylamino)propoxy]-3-methylphenyl]butan-2-amine is CCC(N)Cc1cccc(C)c1OCCCN(C)C.
What is the InChIKey of 1-[2-[3-(dimethylamino)propoxy]-3-methylphenyl]butan-2-amine?
The InChIKey is QFTJNORHXLQYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-5-15(17)12-14-9-6-8-13(2)16(14)19-11-7-10-18(3)4/h6,8-9,15H,5,7,10-12,17H2,1-4H3.
What are the key properties of 1-[2-[3-(dimethylamino)propoxy]-3-methylphenyl]butan-2-amine?
1-[2-[3-(dimethylamino)propoxy]-3-methylphenyl]butan-2-amine has a molecular weight of 264.41 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(dimethylamino)propoxy]-3-methylphenyl]butan-2-amine is sourced from PubChem (CID 114526345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).