3-methyl-1-phenyl-N-[(1R)-1-phenylbutoxy]butan-2-amine

C21H29NO — CID 101004920

IUPAC3-methyl-1-phenyl-N-[(1R)-1-phenylbutoxy]butan-2-amine
SMILESCCC[C@@H](ONC(Cc1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C21H29NO/c1-4-11-21(19-14-9-6-10-15-19)23-22-20(17(2)3)16-18-12-7-5-8-13-18/h5-10,12-15,17,20-22H,4,11,16H2,1-3H3/t20?,21-/m1/s1
InChIKeyIWBSSEMFRYMXLJ-BPGUCPLFSA-N
MW311.47 g/mol
LogP5.32
Rot. Bonds9

About 3-methyl-1-phenyl-N-[(1R)-1-phenylbutoxy]butan-2-amine

3-methyl-1-phenyl-N-[(1R)-1-phenylbutoxy]butan-2-amine (PubChem CID 101004920) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 3-methyl-1-phenyl-N-[(1R)-1-phenylbutoxy]butan-2-amine.

Molecular Properties

Compound Name3-methyl-1-phenyl-N-[(1R)-1-phenylbutoxy]butan-2-amine
PubChem CID101004920
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name3-methyl-1-phenyl-N-[(1R)-1-phenylbutoxy]butan-2-amine
SMILESCCC[C@@H](ONC(Cc1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C21H29NO/c1-4-11-21(19-14-9-6-10-15-19)23-22-20(17(2)3)16-18-12-7-5-8-13-18/h5-10,12-15,17,20-22H,4,11,16H2,1-3H3/t20?,21-/m1/s1
InChIKeyIWBSSEMFRYMXLJ-BPGUCPLFSA-N
XLogP5.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methyl-1-phenyl-N-[(1R)-1-phenylbutoxy]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

2-methyl-N-(1-phenylethoxy)heptan-3-amine
CID 134926238
5-ethyl-N-[(1R)-1-phenylbutoxy]hept-1-en-4-amine
CID 101004910
(E)-4-phenyl-N-(1-phenylbutoxy)but-3-en-2-amine
CID 101212624
(3R)-N-[(1S)-1-phenylbutoxy]hepta-1,6-dien-3-amine
CID 11402703
(1R)-1-cyclohexyl-N-[(1R)-1-phenylbutoxy]pentan-1-amine
CID 10710619
pentan-2-ylbenzene;2-propylpentylbenzene
CID 142193599
1-(1-phenylbutoxy)propan-2-ol
CID 139655590
1-phenylhexane-2,3-diol
CID 68731092
[(1R)-1-ethenoxybutyl]benzene
CID 11469385
1-pentoxybutylbenzene
CID 173061669
3-methoxy-4-methyl-1-phenyl-N-propylpentan-2-amine
CID 116720474
N-(1,2-diphenylethoxy)-2-phenylethanamine;hydrochloride
CID 25094007

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-N-[(1R)-1-phenylbutoxy]butan-2-amine?
The IUPAC name of 3-methyl-1-phenyl-N-[(1R)-1-phenylbutoxy]butan-2-amine (CID 101004920) is 3-methyl-1-phenyl-N-[(1R)-1-phenylbutoxy]butan-2-amine.
What is the SMILES notation for 3-methyl-1-phenyl-N-[(1R)-1-phenylbutoxy]butan-2-amine?
The canonical SMILES for 3-methyl-1-phenyl-N-[(1R)-1-phenylbutoxy]butan-2-amine is CCC[C@@H](ONC(Cc1ccccc1)C(C)C)c1ccccc1.
What is the InChIKey of 3-methyl-1-phenyl-N-[(1R)-1-phenylbutoxy]butan-2-amine?
The InChIKey is IWBSSEMFRYMXLJ-BPGUCPLFSA-N. The full InChI is InChI=1S/C21H29NO/c1-4-11-21(19-14-9-6-10-15-19)23-22-20(17(2)3)16-18-12-7-5-8-13-18/h5-10,12-15,17,20-22H,4,11,16H2,1-3H3/t20?,21-/m1/s1.
What are the key properties of 3-methyl-1-phenyl-N-[(1R)-1-phenylbutoxy]butan-2-amine?
3-methyl-1-phenyl-N-[(1R)-1-phenylbutoxy]butan-2-amine has a molecular weight of 311.47 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-N-[(1R)-1-phenylbutoxy]butan-2-amine is sourced from PubChem (CID 101004920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).