4-amino-1-cycloheptyl-3-(3,4-dimethylphenyl)butan-2-ol

C19H31NO — CID 114459281

IUPAC4-amino-1-cycloheptyl-3-(3,4-dimethylphenyl)butan-2-ol
SMILESCc1ccc(C(CN)C(O)CC2CCCCCC2)cc1C
InChIInChI=1S/C19H31NO/c1-14-9-10-17(11-15(14)2)18(13-20)19(21)12-16-7-5-3-4-6-8-16/h9-11,16,18-19,21H,3-8,12-13,20H2,1-2H3
InChIKeyUOHNUDKHMQKVGH-UHFFFAOYSA-N
MW289.46 g/mol
LogP4.07
Rot. Bonds5

About 4-amino-1-cycloheptyl-3-(3,4-dimethylphenyl)butan-2-ol

4-amino-1-cycloheptyl-3-(3,4-dimethylphenyl)butan-2-ol (PubChem CID 114459281) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 4-amino-1-cycloheptyl-3-(3,4-dimethylphenyl)butan-2-ol.

Molecular Properties

Compound Name4-amino-1-cycloheptyl-3-(3,4-dimethylphenyl)butan-2-ol
PubChem CID114459281
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name4-amino-1-cycloheptyl-3-(3,4-dimethylphenyl)butan-2-ol
SMILESCc1ccc(C(CN)C(O)CC2CCCCCC2)cc1C
InChIInChI=1S/C19H31NO/c1-14-9-10-17(11-15(14)2)18(13-20)19(21)12-16-7-5-3-4-6-8-16/h9-11,16,18-19,21H,3-8,12-13,20H2,1-2H3
InChIKeyUOHNUDKHMQKVGH-UHFFFAOYSA-N
XLogP4.07
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-cycloheptyl-3-(3,4-dimethylphenyl)butan-2-ol?
The IUPAC name of 4-amino-1-cycloheptyl-3-(3,4-dimethylphenyl)butan-2-ol (CID 114459281) is 4-amino-1-cycloheptyl-3-(3,4-dimethylphenyl)butan-2-ol.
What is the SMILES notation for 4-amino-1-cycloheptyl-3-(3,4-dimethylphenyl)butan-2-ol?
The canonical SMILES for 4-amino-1-cycloheptyl-3-(3,4-dimethylphenyl)butan-2-ol is Cc1ccc(C(CN)C(O)CC2CCCCCC2)cc1C.
What is the InChIKey of 4-amino-1-cycloheptyl-3-(3,4-dimethylphenyl)butan-2-ol?
The InChIKey is UOHNUDKHMQKVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-14-9-10-17(11-15(14)2)18(13-20)19(21)12-16-7-5-3-4-6-8-16/h9-11,16,18-19,21H,3-8,12-13,20H2,1-2H3.
What are the key properties of 4-amino-1-cycloheptyl-3-(3,4-dimethylphenyl)butan-2-ol?
4-amino-1-cycloheptyl-3-(3,4-dimethylphenyl)butan-2-ol has a molecular weight of 289.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-cycloheptyl-3-(3,4-dimethylphenyl)butan-2-ol is sourced from PubChem (CID 114459281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).