2-[chloro(4-phenylbutan-2-yl)amino]phenol

C16H18ClNO — CID 89218233

IUPAC2-[chloro(4-phenylbutan-2-yl)amino]phenol
SMILESCC(CCc1ccccc1)N(Cl)c1ccccc1O
InChIInChI=1S/C16H18ClNO/c1-13(11-12-14-7-3-2-4-8-14)18(17)15-9-5-6-10-16(15)19/h2-10,13,19H,11-12H2,1H3
InChIKeyNTXWZKMDFLQVEU-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.37
Rot. Bonds5

About 2-[chloro(4-phenylbutan-2-yl)amino]phenol

2-[chloro(4-phenylbutan-2-yl)amino]phenol (PubChem CID 89218233) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 2-[chloro(4-phenylbutan-2-yl)amino]phenol.

Molecular Properties

Compound Name2-[chloro(4-phenylbutan-2-yl)amino]phenol
PubChem CID89218233
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name2-[chloro(4-phenylbutan-2-yl)amino]phenol
SMILESCC(CCc1ccccc1)N(Cl)c1ccccc1O
InChIInChI=1S/C16H18ClNO/c1-13(11-12-14-7-3-2-4-8-14)18(17)15-9-5-6-10-16(15)19/h2-10,13,19H,11-12H2,1H3
InChIKeyNTXWZKMDFLQVEU-UHFFFAOYSA-N
XLogP4.37
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-phenylbutan-2-amine
CID 567866
N-methyl-4-phenyl-N-(2-phenylethyl)butan-2-amine;hydrochloride
CID 158803245
N-methyl-4-phenyl-N-propylbutan-2-amine
CID 90881559
N',N'-diethyl-N-methyl-N-(4-phenylbutan-2-yl)ethane-1,2-diamine
CID 2846550
2-methyl-4-phenylbutane-1,1-diol
CID 20647936
3,4-dimethylhexylbenzene
CID 72602417
(2R)-2-deuterio-4-phenylbutan-2-ol
CID 162415693
4-[3-(N-ethylanilino)butyl]phenol
CID 82974928
2-amino-N-[4-(cyclodecapentaenyl)butan-2-yl]-N-methylacetamide
CID 123171697
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
(2R)-4-phenylbutane-2-thiol
CID 28974861
(2S)-4-phenylbutan-2-amine
CID 6994564

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(4-phenylbutan-2-yl)amino]phenol?
The IUPAC name of 2-[chloro(4-phenylbutan-2-yl)amino]phenol (CID 89218233) is 2-[chloro(4-phenylbutan-2-yl)amino]phenol.
What is the SMILES notation for 2-[chloro(4-phenylbutan-2-yl)amino]phenol?
The canonical SMILES for 2-[chloro(4-phenylbutan-2-yl)amino]phenol is CC(CCc1ccccc1)N(Cl)c1ccccc1O.
What is the InChIKey of 2-[chloro(4-phenylbutan-2-yl)amino]phenol?
The InChIKey is NTXWZKMDFLQVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-13(11-12-14-7-3-2-4-8-14)18(17)15-9-5-6-10-16(15)19/h2-10,13,19H,11-12H2,1H3.
What are the key properties of 2-[chloro(4-phenylbutan-2-yl)amino]phenol?
2-[chloro(4-phenylbutan-2-yl)amino]phenol has a molecular weight of 275.78 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(4-phenylbutan-2-yl)amino]phenol is sourced from PubChem (CID 89218233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).