1-(2-chloroethylamino)-1-phenylbutan-1-ol

C12H18ClNO — CID 70168684

IUPAC1-(2-chloroethylamino)-1-phenylbutan-1-ol
SMILESCCCC(O)(NCCCl)c1ccccc1
InChIInChI=1S/C12H18ClNO/c1-2-8-12(15,14-10-9-13)11-6-4-3-5-7-11/h3-7,14-15H,2,8-10H2,1H3
InChIKeyDGZMKWAENUPMNI-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.46
Rot. Bonds6

About 1-(2-chloroethylamino)-1-phenylbutan-1-ol

1-(2-chloroethylamino)-1-phenylbutan-1-ol (PubChem CID 70168684) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is 1-(2-chloroethylamino)-1-phenylbutan-1-ol.

Molecular Properties

Compound Name1-(2-chloroethylamino)-1-phenylbutan-1-ol
PubChem CID70168684
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name1-(2-chloroethylamino)-1-phenylbutan-1-ol
SMILESCCCC(O)(NCCCl)c1ccccc1
InChIInChI=1S/C12H18ClNO/c1-2-8-12(15,14-10-9-13)11-6-4-3-5-7-11/h3-7,14-15H,2,8-10H2,1H3
InChIKeyDGZMKWAENUPMNI-UHFFFAOYSA-N
XLogP2.46
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(ethylamino)-1-phenylpropan-1-ol
CID 151338197
3-phenyl-3-(propylamino)hexan-1-ol
CID 65234672
2-methyl-3-phenylhex-1-en-3-ol
CID 79189564
1-amino-3-chloro-1-phenylpropan-1-ol
CID 175404294
1-chloro-1-phenylbutan-1-amine
CID 174514762
1-[1-(aminomethyl)cyclopentyl]-1-phenylbutan-1-ol
CID 79135376
2-(2-methoxyethylamino)-2-phenylpentanamide
CID 55084877
2-phenyl-1-(propan-2-ylamino)pentan-2-ol
CID 62773592
CID 173375718
CID 173375718
1-methoxy-2-phenylpentan-2-ol
CID 79566426
3-chloro-1-phenyl-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 116696177
1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-phenylbutan-1-ol
CID 79125512

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylamino)-1-phenylbutan-1-ol?
The IUPAC name of 1-(2-chloroethylamino)-1-phenylbutan-1-ol (CID 70168684) is 1-(2-chloroethylamino)-1-phenylbutan-1-ol.
What is the SMILES notation for 1-(2-chloroethylamino)-1-phenylbutan-1-ol?
The canonical SMILES for 1-(2-chloroethylamino)-1-phenylbutan-1-ol is CCCC(O)(NCCCl)c1ccccc1.
What is the InChIKey of 1-(2-chloroethylamino)-1-phenylbutan-1-ol?
The InChIKey is DGZMKWAENUPMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-2-8-12(15,14-10-9-13)11-6-4-3-5-7-11/h3-7,14-15H,2,8-10H2,1H3.
What are the key properties of 1-(2-chloroethylamino)-1-phenylbutan-1-ol?
1-(2-chloroethylamino)-1-phenylbutan-1-ol has a molecular weight of 227.74 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylamino)-1-phenylbutan-1-ol is sourced from PubChem (CID 70168684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).