2-chloro-4-[4-(3-methylphenyl)butan-2-ylamino]phenol

C17H20ClNO — CID 107678447

IUPAC2-chloro-4-[4-(3-methylphenyl)butan-2-ylamino]phenol
SMILESCc1cccc(CCC(C)Nc2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C17H20ClNO/c1-12-4-3-5-14(10-12)7-6-13(2)19-15-8-9-17(20)16(18)11-15/h3-5,8-11,13,19-20H,6-7H2,1-2H3
InChIKeyDNQGVQPBKSDAOP-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.79
Rot. Bonds5

About 2-chloro-4-[4-(3-methylphenyl)butan-2-ylamino]phenol

2-chloro-4-[4-(3-methylphenyl)butan-2-ylamino]phenol (PubChem CID 107678447) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-chloro-4-[4-(3-methylphenyl)butan-2-ylamino]phenol.

Molecular Properties

Compound Name2-chloro-4-[4-(3-methylphenyl)butan-2-ylamino]phenol
PubChem CID107678447
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name2-chloro-4-[4-(3-methylphenyl)butan-2-ylamino]phenol
SMILESCc1cccc(CCC(C)Nc2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C17H20ClNO/c1-12-4-3-5-14(10-12)7-6-13(2)19-15-8-9-17(20)16(18)11-15/h3-5,8-11,13,19-20H,6-7H2,1-2H3
InChIKeyDNQGVQPBKSDAOP-UHFFFAOYSA-N
XLogP4.79
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-methylphenyl)butan-2-ylamino]benzoic acid
CID 63423076
4-bromo-2,6-dichloro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63425619
3,4-dichloro-N-(4-phenylbutan-2-yl)aniline
CID 43110414
N-[4-(3-methylphenyl)butan-2-yl]-3-nitroaniline
CID 63441597
2-chloro-4,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 83073633
ethane;methanol;1-methyl-3-(3-methylbutyl)benzene
CID 144705800
(2R)-2-[4-(3-methylphenyl)butan-2-ylamino]propan-1-ol
CID 114987003
4-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 63477631
4-[3-(4-bromo-3-chloroanilino)butyl]phenol
CID 107618811
2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63421833
4-(3-methylphenyl)-N-(2-methylprop-2-enyl)butan-2-amine
CID 114615744
N-benzyl-4-(3-methylphenyl)butan-2-amine
CID 61170329

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(3-methylphenyl)butan-2-ylamino]phenol?
The IUPAC name of 2-chloro-4-[4-(3-methylphenyl)butan-2-ylamino]phenol (CID 107678447) is 2-chloro-4-[4-(3-methylphenyl)butan-2-ylamino]phenol.
What is the SMILES notation for 2-chloro-4-[4-(3-methylphenyl)butan-2-ylamino]phenol?
The canonical SMILES for 2-chloro-4-[4-(3-methylphenyl)butan-2-ylamino]phenol is Cc1cccc(CCC(C)Nc2ccc(O)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-[4-(3-methylphenyl)butan-2-ylamino]phenol?
The InChIKey is DNQGVQPBKSDAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-12-4-3-5-14(10-12)7-6-13(2)19-15-8-9-17(20)16(18)11-15/h3-5,8-11,13,19-20H,6-7H2,1-2H3.
What are the key properties of 2-chloro-4-[4-(3-methylphenyl)butan-2-ylamino]phenol?
2-chloro-4-[4-(3-methylphenyl)butan-2-ylamino]phenol has a molecular weight of 289.81 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(3-methylphenyl)butan-2-ylamino]phenol is sourced from PubChem (CID 107678447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).