1-[1-(2-chlorophenyl)ethylamino]-3-methylbutan-2-ol

C13H20ClNO — CID 111755606

IUPAC1-[1-(2-chlorophenyl)ethylamino]-3-methylbutan-2-ol
SMILESCC(NCC(O)C(C)C)c1ccccc1Cl
InChIInChI=1S/C13H20ClNO/c1-9(2)13(16)8-15-10(3)11-6-4-5-7-12(11)14/h4-7,9-10,13,15-16H,8H2,1-3H3
InChIKeyNHXYLEBSWIBRGP-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.01
Rot. Bonds5

About 1-[1-(2-chlorophenyl)ethylamino]-3-methylbutan-2-ol

1-[1-(2-chlorophenyl)ethylamino]-3-methylbutan-2-ol (PubChem CID 111755606) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)ethylamino]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)ethylamino]-3-methylbutan-2-ol
PubChem CID111755606
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name1-[1-(2-chlorophenyl)ethylamino]-3-methylbutan-2-ol
SMILESCC(NCC(O)C(C)C)c1ccccc1Cl
InChIInChI=1S/C13H20ClNO/c1-9(2)13(16)8-15-10(3)11-6-4-5-7-12(11)14/h4-7,9-10,13,15-16H,8H2,1-3H3
InChIKeyNHXYLEBSWIBRGP-UHFFFAOYSA-N
XLogP3.01
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[1-(2-chlorophenyl)ethylamino]propan-2-ol
CID 103906814
1-(2-chlorophenyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]ethanol
CID 81378384
N-[1-(2-chlorophenyl)ethyl]-3-methyl-2-phenylbutan-1-amine
CID 107875843
N-[(1R)-1-(2-chlorophenyl)ethyl]-2,2-difluoroethanamine
CID 81378188
3-methyl-1-(1-naphthalen-1-ylethylamino)butan-2-ol
CID 115677077
1-[1-(2-chlorophenyl)ethylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 60729320
1-(2-chlorophenyl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanol
CID 81380433
N-[(1S)-1-(2-chlorophenyl)ethyl]-2,2-diethoxyethanamine
CID 81378877
N-[1-(2-chlorophenyl)ethyl]-2-cyclopropylpropan-1-amine
CID 115623733
N-[1-(2-chlorophenyl)ethyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 43100745
3-[1-(2-chlorophenyl)ethylamino]-2-phenylpropanoic acid
CID 64558637
2-chloro-N-[(1S)-1-(2-chlorophenyl)ethyl]prop-2-en-1-amine
CID 81379340

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)ethylamino]-3-methylbutan-2-ol?
The IUPAC name of 1-[1-(2-chlorophenyl)ethylamino]-3-methylbutan-2-ol (CID 111755606) is 1-[1-(2-chlorophenyl)ethylamino]-3-methylbutan-2-ol.
What is the SMILES notation for 1-[1-(2-chlorophenyl)ethylamino]-3-methylbutan-2-ol?
The canonical SMILES for 1-[1-(2-chlorophenyl)ethylamino]-3-methylbutan-2-ol is CC(NCC(O)C(C)C)c1ccccc1Cl.
What is the InChIKey of 1-[1-(2-chlorophenyl)ethylamino]-3-methylbutan-2-ol?
The InChIKey is NHXYLEBSWIBRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-9(2)13(16)8-15-10(3)11-6-4-5-7-12(11)14/h4-7,9-10,13,15-16H,8H2,1-3H3.
What are the key properties of 1-[1-(2-chlorophenyl)ethylamino]-3-methylbutan-2-ol?
1-[1-(2-chlorophenyl)ethylamino]-3-methylbutan-2-ol has a molecular weight of 241.76 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)ethylamino]-3-methylbutan-2-ol is sourced from PubChem (CID 111755606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).