1-(4-chlorophenyl)-4-ethoxybutan-2-amine

C12H18ClNO — CID 61077786

IUPAC1-(4-chlorophenyl)-4-ethoxybutan-2-amine
SMILESCCOCCC(N)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO/c1-2-15-8-7-12(14)9-10-3-5-11(13)6-4-10/h3-6,12H,2,7-9,14H2,1H3
InChIKeyRBQBKLDDRDWGFC-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.64
Rot. Bonds6

About 1-(4-chlorophenyl)-4-ethoxybutan-2-amine

1-(4-chlorophenyl)-4-ethoxybutan-2-amine (PubChem CID 61077786) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-ethoxybutan-2-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-ethoxybutan-2-amine
PubChem CID61077786
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name1-(4-chlorophenyl)-4-ethoxybutan-2-amine
SMILESCCOCCC(N)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO/c1-2-15-8-7-12(14)9-10-3-5-11(13)6-4-10/h3-6,12H,2,7-9,14H2,1H3
InChIKeyRBQBKLDDRDWGFC-UHFFFAOYSA-N
XLogP2.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-4-ethoxybutan-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-(4-chlorophenyl)pentan-2-amine
CID 60820343
4-ethoxy-1-(furan-3-yl)butan-2-amine
CID 105177800
4-ethoxy-1-pyridin-3-ylbutan-2-amine
CID 112688280
1-(4-chlorophenyl)-5-(2,2,2-trifluoroethoxy)pentan-2-amine
CID 62601816
4-(2-amino-4-ethoxybutyl)pyridin-2-amine
CID 106815067
3-(4-chlorophenyl)-1,1-diethoxypropan-2-amine
CID 79496455
2-[(4-chlorophenyl)methyl]-5-ethoxy-N-ethylpentan-1-amine
CID 65180803
[1-(4-chlorophenyl)-4-propoxybutan-2-yl]hydrazine
CID 105283291
1-(4-chlorophenoxy)-3-(4-ethylphenyl)propan-2-amine
CID 105101373
1-(4-chlorophenyl)propan-2-amine
CID 3127
(2S)-3-(4-chlorophenyl)-1-N,1-N-dimethylpropane-1,2-diamine;hydrochloride
CID 67153399
1-(2-chloro-4-ethoxybutyl)-4-fluorobenzene
CID 63015899

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-ethoxybutan-2-amine?
The IUPAC name of 1-(4-chlorophenyl)-4-ethoxybutan-2-amine (CID 61077786) is 1-(4-chlorophenyl)-4-ethoxybutan-2-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-4-ethoxybutan-2-amine?
The canonical SMILES for 1-(4-chlorophenyl)-4-ethoxybutan-2-amine is CCOCCC(N)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-ethoxybutan-2-amine?
The InChIKey is RBQBKLDDRDWGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-2-15-8-7-12(14)9-10-3-5-11(13)6-4-10/h3-6,12H,2,7-9,14H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-ethoxybutan-2-amine?
1-(4-chlorophenyl)-4-ethoxybutan-2-amine has a molecular weight of 227.74 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-ethoxybutan-2-amine is sourced from PubChem (CID 61077786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).