4-[3-(2-methylpropyl)phenyl]-1-propan-2-ylazepan-4-ol

C19H31NO — CID 116542614

IUPAC4-[3-(2-methylpropyl)phenyl]-1-propan-2-ylazepan-4-ol
SMILESCC(C)Cc1cccc(C2(O)CCCN(C(C)C)CC2)c1
InChIInChI=1S/C19H31NO/c1-15(2)13-17-7-5-8-18(14-17)19(21)9-6-11-20(12-10-19)16(3)4/h5,7-8,14-16,21H,6,9-13H2,1-4H3
InChIKeyYNHKKMSUNIOSGG-UHFFFAOYSA-N
MW289.46 g/mol
LogP3.97
Rot. Bonds4

About 4-[3-(2-methylpropyl)phenyl]-1-propan-2-ylazepan-4-ol

4-[3-(2-methylpropyl)phenyl]-1-propan-2-ylazepan-4-ol (PubChem CID 116542614) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 4-[3-(2-methylpropyl)phenyl]-1-propan-2-ylazepan-4-ol.

Molecular Properties

Compound Name4-[3-(2-methylpropyl)phenyl]-1-propan-2-ylazepan-4-ol
PubChem CID116542614
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name4-[3-(2-methylpropyl)phenyl]-1-propan-2-ylazepan-4-ol
SMILESCC(C)Cc1cccc(C2(O)CCCN(C(C)C)CC2)c1
InChIInChI=1S/C19H31NO/c1-15(2)13-17-7-5-8-18(14-17)19(21)9-6-11-20(12-10-19)16(3)4/h5,7-8,14-16,21H,6,9-13H2,1-4H3
InChIKeyYNHKKMSUNIOSGG-UHFFFAOYSA-N
XLogP3.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylpropyl)phenyl]-1-propan-2-ylazepan-4-ol?
The IUPAC name of 4-[3-(2-methylpropyl)phenyl]-1-propan-2-ylazepan-4-ol (CID 116542614) is 4-[3-(2-methylpropyl)phenyl]-1-propan-2-ylazepan-4-ol.
What is the SMILES notation for 4-[3-(2-methylpropyl)phenyl]-1-propan-2-ylazepan-4-ol?
The canonical SMILES for 4-[3-(2-methylpropyl)phenyl]-1-propan-2-ylazepan-4-ol is CC(C)Cc1cccc(C2(O)CCCN(C(C)C)CC2)c1.
What is the InChIKey of 4-[3-(2-methylpropyl)phenyl]-1-propan-2-ylazepan-4-ol?
The InChIKey is YNHKKMSUNIOSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-15(2)13-17-7-5-8-18(14-17)19(21)9-6-11-20(12-10-19)16(3)4/h5,7-8,14-16,21H,6,9-13H2,1-4H3.
What are the key properties of 4-[3-(2-methylpropyl)phenyl]-1-propan-2-ylazepan-4-ol?
4-[3-(2-methylpropyl)phenyl]-1-propan-2-ylazepan-4-ol has a molecular weight of 289.46 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylpropyl)phenyl]-1-propan-2-ylazepan-4-ol is sourced from PubChem (CID 116542614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).