4-(2,5-dimethylphenyl)-1-propan-2-ylazepan-4-ol

C17H27NO — CID 65077773

IUPAC4-(2,5-dimethylphenyl)-1-propan-2-ylazepan-4-ol
SMILESCc1ccc(C)c(C2(O)CCCN(C(C)C)CC2)c1
InChIInChI=1S/C17H27NO/c1-13(2)18-10-5-8-17(19,9-11-18)16-12-14(3)6-7-15(16)4/h6-7,12-13,19H,5,8-11H2,1-4H3
InChIKeyNORQKGLMQYPMKA-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.39
Rot. Bonds2

About 4-(2,5-dimethylphenyl)-1-propan-2-ylazepan-4-ol

4-(2,5-dimethylphenyl)-1-propan-2-ylazepan-4-ol (PubChem CID 65077773) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-1-propan-2-ylazepan-4-ol.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-1-propan-2-ylazepan-4-ol
PubChem CID65077773
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name4-(2,5-dimethylphenyl)-1-propan-2-ylazepan-4-ol
SMILESCc1ccc(C)c(C2(O)CCCN(C(C)C)CC2)c1
InChIInChI=1S/C17H27NO/c1-13(2)18-10-5-8-17(19,9-11-18)16-12-14(3)6-7-15(16)4/h6-7,12-13,19H,5,8-11H2,1-4H3
InChIKeyNORQKGLMQYPMKA-UHFFFAOYSA-N
XLogP3.39
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-1-propan-2-ylazepan-4-ol?
The IUPAC name of 4-(2,5-dimethylphenyl)-1-propan-2-ylazepan-4-ol (CID 65077773) is 4-(2,5-dimethylphenyl)-1-propan-2-ylazepan-4-ol.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-1-propan-2-ylazepan-4-ol?
The canonical SMILES for 4-(2,5-dimethylphenyl)-1-propan-2-ylazepan-4-ol is Cc1ccc(C)c(C2(O)CCCN(C(C)C)CC2)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-1-propan-2-ylazepan-4-ol?
The InChIKey is NORQKGLMQYPMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-13(2)18-10-5-8-17(19,9-11-18)16-12-14(3)6-7-15(16)4/h6-7,12-13,19H,5,8-11H2,1-4H3.
What are the key properties of 4-(2,5-dimethylphenyl)-1-propan-2-ylazepan-4-ol?
4-(2,5-dimethylphenyl)-1-propan-2-ylazepan-4-ol has a molecular weight of 261.41 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-1-propan-2-ylazepan-4-ol is sourced from PubChem (CID 65077773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).