2-(butylamino)-1-(3,4-dichlorophenyl)ethanol

C12H17Cl2NO — CID 82315757

IUPAC2-(butylamino)-1-(3,4-dichlorophenyl)ethanol
SMILESCCCCNCC(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H17Cl2NO/c1-2-3-6-15-8-12(16)9-4-5-10(13)11(14)7-9/h4-5,7,12,15-16H,2-3,6,8H2,1H3
InChIKeyMVZIMCUVNUJFOG-UHFFFAOYSA-N
MW262.18 g/mol
LogP3.42
Rot. Bonds6

About 2-(butylamino)-1-(3,4-dichlorophenyl)ethanol

2-(butylamino)-1-(3,4-dichlorophenyl)ethanol (PubChem CID 82315757) has the molecular formula C12H17Cl2NO and a molecular weight of 262.18 g/mol. Its IUPAC name is 2-(butylamino)-1-(3,4-dichlorophenyl)ethanol.

Molecular Properties

Compound Name2-(butylamino)-1-(3,4-dichlorophenyl)ethanol
PubChem CID82315757
Molecular FormulaC12H17Cl2NO
Molecular Weight262.18 g/mol
Exact Mass261.07
IUPAC Name2-(butylamino)-1-(3,4-dichlorophenyl)ethanol
SMILESCCCCNCC(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H17Cl2NO/c1-2-3-6-15-8-12(16)9-4-5-10(13)11(14)7-9/h4-5,7,12,15-16H,2-3,6,8H2,1H3
InChIKeyMVZIMCUVNUJFOG-UHFFFAOYSA-N
XLogP3.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-2-(butylamino)-1-hydroxyethyl]phenol
CID 2057150
N-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methylpropanamide;hydrochloride
CID 22769475
N-[2,2-bis(3-chloro-4-methylphenyl)ethyl]butan-1-amine
CID 173069092
2-(benzylamino)-1-(3,4-dichlorophenyl)ethanol
CID 70463218
4-[2-(butylamino)-1-hydroxyethyl]-1H-pyridin-2-one
CID 138473017
5-[1-(butylamino)propan-2-yl]-2-chloroaniline
CID 130426232
1-(3-chloro-4-fluorophenyl)-2-(ethylamino)ethanol
CID 81160048
1-(3-chloro-4-methylphenyl)-2-(2-methoxyethylamino)ethanol
CID 106818725
(1S)-2-(hexylamino)-1-phenylethanol
CID 102581936
[5-[(1R)-2-(butylamino)-1-hydroxyethyl]-2-fluorophenyl] acetate
CID 138473175
1-(2-chlorophenyl)-2-(octylamino)ethanol
CID 115567759
1-(3-fluorophenyl)-2-(octylamino)ethanol
CID 115567782

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-1-(3,4-dichlorophenyl)ethanol?
The IUPAC name of 2-(butylamino)-1-(3,4-dichlorophenyl)ethanol (CID 82315757) is 2-(butylamino)-1-(3,4-dichlorophenyl)ethanol.
What is the SMILES notation for 2-(butylamino)-1-(3,4-dichlorophenyl)ethanol?
The canonical SMILES for 2-(butylamino)-1-(3,4-dichlorophenyl)ethanol is CCCCNCC(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(butylamino)-1-(3,4-dichlorophenyl)ethanol?
The InChIKey is MVZIMCUVNUJFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO/c1-2-3-6-15-8-12(16)9-4-5-10(13)11(14)7-9/h4-5,7,12,15-16H,2-3,6,8H2,1H3.
What are the key properties of 2-(butylamino)-1-(3,4-dichlorophenyl)ethanol?
2-(butylamino)-1-(3,4-dichlorophenyl)ethanol has a molecular weight of 262.18 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-1-(3,4-dichlorophenyl)ethanol is sourced from PubChem (CID 82315757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).