(2-butyl-1H-azepin-3-yl)methanol

C11H17NO — CID 67828660

IUPAC(2-butyl-1H-azepin-3-yl)methanol
SMILESCCCCC1=C(CO)C=CC=CN1
InChIInChI=1S/C11H17NO/c1-2-3-7-11-10(9-13)6-4-5-8-12-11/h4-6,8,12-13H,2-3,7,9H2,1H3
InChIKeyCSBCMKPGQHKSFJ-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.10
Rot. Bonds4

About (2-butyl-1H-azepin-3-yl)methanol

(2-butyl-1H-azepin-3-yl)methanol (PubChem CID 67828660) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (2-butyl-1H-azepin-3-yl)methanol.

Molecular Properties

Compound Name(2-butyl-1H-azepin-3-yl)methanol
PubChem CID67828660
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(2-butyl-1H-azepin-3-yl)methanol
SMILESCCCCC1=C(CO)C=CC=CN1
InChIInChI=1S/C11H17NO/c1-2-3-7-11-10(9-13)6-4-5-8-12-11/h4-6,8,12-13H,2-3,7,9H2,1H3
InChIKeyCSBCMKPGQHKSFJ-UHFFFAOYSA-N
XLogP2.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-butyl-1H-azepin-3-yl)methanol?
The IUPAC name of (2-butyl-1H-azepin-3-yl)methanol (CID 67828660) is (2-butyl-1H-azepin-3-yl)methanol.
What is the SMILES notation for (2-butyl-1H-azepin-3-yl)methanol?
The canonical SMILES for (2-butyl-1H-azepin-3-yl)methanol is CCCCC1=C(CO)C=CC=CN1.
What is the InChIKey of (2-butyl-1H-azepin-3-yl)methanol?
The InChIKey is CSBCMKPGQHKSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-2-3-7-11-10(9-13)6-4-5-8-12-11/h4-6,8,12-13H,2-3,7,9H2,1H3.
What are the key properties of (2-butyl-1H-azepin-3-yl)methanol?
(2-butyl-1H-azepin-3-yl)methanol has a molecular weight of 179.26 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-1H-azepin-3-yl)methanol is sourced from PubChem (CID 67828660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).