2-amino-4-[2-chloro-4-(4-phenylbutyl)phenyl]-2-methylbutan-1-ol

C21H28ClNO — CID 143349367

IUPAC2-amino-4-[2-chloro-4-(4-phenylbutyl)phenyl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(CCCCc2ccccc2)cc1Cl
InChIInChI=1S/C21H28ClNO/c1-21(23,16-24)14-13-19-12-11-18(15-20(19)22)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-12,15,24H,5-6,9-10,13-14,16,23H2,1H3
InChIKeyRSCMOQSDPVJRMM-UHFFFAOYSA-N
MW345.91 g/mol
LogP4.55
Rot. Bonds9

About 2-amino-4-[2-chloro-4-(4-phenylbutyl)phenyl]-2-methylbutan-1-ol

2-amino-4-[2-chloro-4-(4-phenylbutyl)phenyl]-2-methylbutan-1-ol (PubChem CID 143349367) has the molecular formula C21H28ClNO and a molecular weight of 345.91 g/mol. Its IUPAC name is 2-amino-4-[2-chloro-4-(4-phenylbutyl)phenyl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-amino-4-[2-chloro-4-(4-phenylbutyl)phenyl]-2-methylbutan-1-ol
PubChem CID143349367
Molecular FormulaC21H28ClNO
Molecular Weight345.91 g/mol
Exact Mass345.19
IUPAC Name2-amino-4-[2-chloro-4-(4-phenylbutyl)phenyl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(CCCCc2ccccc2)cc1Cl
InChIInChI=1S/C21H28ClNO/c1-21(23,16-24)14-13-19-12-11-18(15-20(19)22)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-12,15,24H,5-6,9-10,13-14,16,23H2,1H3
InChIKeyRSCMOQSDPVJRMM-UHFFFAOYSA-N
XLogP4.55
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.91
LogP ≤ 54.55
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

[2-Amino-4-[2-chloro-4-(4-pentylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 46204808
2-Amino-3-(4-chlorophenyl)-2-methylpropan-1-ol
CID 3048993
2-Amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol
CID 46204807
(1R)-1-amino-3-(3-chloro-2-fluorophenyl)-4-(2-chlorophenyl)-3-methylbutan-1-ol
CID 67672750
(1R)-1-amino-4-(2-chlorophenyl)-3-methyl-3-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 67672825
(2R)-2-amino-3-[4-(3-chloro-4-fluorophenyl)phenyl]propan-1-ol
CID 68868151
4-Amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethylpentan-1-ol
CID 123560963
2-Amino-3-(2-chloro-5-fluoro-4-methylphenyl)propan-1-ol
CID 116859296
4-Amino-4-(2-chloro-5-fluoro-4-methylphenyl)pentan-1-ol
CID 116861811
2-Amino-3-(2-chloro-6-fluorophenyl)-2-methylpropan-1-ol
CID 165635982
2-Amino-3-(3-chloro-5-fluorophenyl)-2-methylpropan-1-ol
CID 165659076
2-Amino-3-(3-chloro-4-fluorophenyl)-2-methylpropan-1-ol
CID 165696053

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-chloro-4-(4-phenylbutyl)phenyl]-2-methylbutan-1-ol?
The IUPAC name of 2-amino-4-[2-chloro-4-(4-phenylbutyl)phenyl]-2-methylbutan-1-ol (CID 143349367) is 2-amino-4-[2-chloro-4-(4-phenylbutyl)phenyl]-2-methylbutan-1-ol.
What is the SMILES notation for 2-amino-4-[2-chloro-4-(4-phenylbutyl)phenyl]-2-methylbutan-1-ol?
The canonical SMILES for 2-amino-4-[2-chloro-4-(4-phenylbutyl)phenyl]-2-methylbutan-1-ol is CC(N)(CO)CCc1ccc(CCCCc2ccccc2)cc1Cl.
What is the InChIKey of 2-amino-4-[2-chloro-4-(4-phenylbutyl)phenyl]-2-methylbutan-1-ol?
The InChIKey is RSCMOQSDPVJRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO/c1-21(23,16-24)14-13-19-12-11-18(15-20(19)22)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-12,15,24H,5-6,9-10,13-14,16,23H2,1H3.
What are the key properties of 2-amino-4-[2-chloro-4-(4-phenylbutyl)phenyl]-2-methylbutan-1-ol?
2-amino-4-[2-chloro-4-(4-phenylbutyl)phenyl]-2-methylbutan-1-ol has a molecular weight of 345.91 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-chloro-4-(4-phenylbutyl)phenyl]-2-methylbutan-1-ol is sourced from PubChem (CID 143349367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).