N-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine

C19H25NO — CID 63476953

IUPACN-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine
SMILESCc1ccc(C(C)NCCCOc2ccccc2)cc1C
InChIInChI=1S/C19H25NO/c1-15-10-11-18(14-16(15)2)17(3)20-12-7-13-21-19-8-5-4-6-9-19/h4-6,8-11,14,17,20H,7,12-13H2,1-3H3
InChIKeyILQFHORZEIRLJM-UHFFFAOYSA-N
MW283.41 g/mol
LogP4.42
Rot. Bonds7

About N-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine

N-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine (PubChem CID 63476953) has the molecular formula C19H25NO and a molecular weight of 283.41 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine
PubChem CID63476953
Molecular FormulaC19H25NO
Molecular Weight283.41 g/mol
Exact Mass283.19
IUPAC NameN-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine
SMILESCc1ccc(C(C)NCCCOc2ccccc2)cc1C
InChIInChI=1S/C19H25NO/c1-15-10-11-18(14-16(15)2)17(3)20-12-7-13-21-19-8-5-4-6-9-19/h4-6,8-11,14,17,20H,7,12-13H2,1-3H3
InChIKeyILQFHORZEIRLJM-UHFFFAOYSA-N
XLogP4.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-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

N-[(1R)-1-(3-methylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 81361126
(1S)-1-(4-methylphenyl)-N-(2-phenoxyethyl)ethanamine
CID 81357239
3-phenoxy-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
CID 81409698
(1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine
CID 81381212
2,4-dimethyl-N-(3-phenoxypropyl)pentan-3-amine
CID 112743218
3-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 2183586
N-[1-(3,4-dimethylphenyl)ethyl]-5-methoxypentan-1-amine
CID 103779839
1-chloro-N-(3-phenoxypropyl)propan-2-amine
CID 65026073
N-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine
CID 115566559
N-[1-(2,4-dibromophenyl)ethyl]-3-phenoxypropan-1-amine
CID 63478861
N-[1-(3,4-dimethylphenyl)ethyl]-7-methyloctan-1-amine
CID 43098047
N-[(1R)-1-(2-bromophenyl)ethyl]-3-phenoxypropan-1-amine
CID 81383584

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine?
The IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine (CID 63476953) is N-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine is Cc1ccc(C(C)NCCCOc2ccccc2)cc1C.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine?
The InChIKey is ILQFHORZEIRLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO/c1-15-10-11-18(14-16(15)2)17(3)20-12-7-13-21-19-8-5-4-6-9-19/h4-6,8-11,14,17,20H,7,12-13H2,1-3H3.
What are the key properties of N-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine?
N-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine has a molecular weight of 283.41 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine is sourced from PubChem (CID 63476953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).