[1-[(3-chloro-4-ethoxyanilino)methyl]cyclopropyl]methanol

C13H18ClNO2 — CID 115243228

IUPAC[1-[(3-chloro-4-ethoxyanilino)methyl]cyclopropyl]methanol
SMILESCCOc1ccc(NCC2(CO)CC2)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-2-17-12-4-3-10(7-11(12)14)15-8-13(9-16)5-6-13/h3-4,7,15-16H,2,5-6,8-9H2,1H3
InChIKeyAUJGVOUIANCTBD-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.92
Rot. Bonds6

About [1-[(3-chloro-4-ethoxyanilino)methyl]cyclopropyl]methanol

[1-[(3-chloro-4-ethoxyanilino)methyl]cyclopropyl]methanol (PubChem CID 115243228) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is [1-[(3-chloro-4-ethoxyanilino)methyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[(3-chloro-4-ethoxyanilino)methyl]cyclopropyl]methanol
PubChem CID115243228
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name[1-[(3-chloro-4-ethoxyanilino)methyl]cyclopropyl]methanol
SMILESCCOc1ccc(NCC2(CO)CC2)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-2-17-12-4-3-10(7-11(12)14)15-8-13(9-16)5-6-13/h3-4,7,15-16H,2,5-6,8-9H2,1H3
InChIKeyAUJGVOUIANCTBD-UHFFFAOYSA-N
XLogP2.92
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze [1-[(3-chloro-4-ethoxyanilino)methyl]cyclopropyl]methanol 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-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 115455535
[1-[(4-chloro-3-methoxyanilino)methyl]cyclohexyl]methanol
CID 107620978
3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile
CID 115247765
3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 54864079
N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine
CID 115205584
2-anilino-N-(3-chloro-4-ethoxyphenyl)acetamide
CID 60927630
3-chloro-4-ethoxy-N-(piperidin-4-ylmethyl)aniline
CID 79707140
N'-(3-chloro-4-ethoxyphenyl)-2-methylpropane-1,3-diamine
CID 115198257
2-(3-chloro-4-ethoxyanilino)-N-propylacetamide
CID 87029646
3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline
CID 66413799
[1-[[(4-ethoxy-3-methylphenyl)methylamino]methyl]cyclopropyl]methanol
CID 115243464
1-amino-N-(3-chloro-4-ethoxyphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119285029

Frequently Asked Questions

What is the IUPAC name of [1-[(3-chloro-4-ethoxyanilino)methyl]cyclopropyl]methanol?
The IUPAC name of [1-[(3-chloro-4-ethoxyanilino)methyl]cyclopropyl]methanol (CID 115243228) is [1-[(3-chloro-4-ethoxyanilino)methyl]cyclopropyl]methanol.
What is the SMILES notation for [1-[(3-chloro-4-ethoxyanilino)methyl]cyclopropyl]methanol?
The canonical SMILES for [1-[(3-chloro-4-ethoxyanilino)methyl]cyclopropyl]methanol is CCOc1ccc(NCC2(CO)CC2)cc1Cl.
What is the InChIKey of [1-[(3-chloro-4-ethoxyanilino)methyl]cyclopropyl]methanol?
The InChIKey is AUJGVOUIANCTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-2-17-12-4-3-10(7-11(12)14)15-8-13(9-16)5-6-13/h3-4,7,15-16H,2,5-6,8-9H2,1H3.
What are the key properties of [1-[(3-chloro-4-ethoxyanilino)methyl]cyclopropyl]methanol?
[1-[(3-chloro-4-ethoxyanilino)methyl]cyclopropyl]methanol has a molecular weight of 255.74 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chloro-4-ethoxyanilino)methyl]cyclopropyl]methanol is sourced from PubChem (CID 115243228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).