(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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Related Compounds

(6-methyl-1H-azepin-4-yl)methanol
CID 70472138
(6-ethyl-1H-azepin-4-yl)methanol
CID 70472240
(3-tert-butyl-2-methylidene-1H-pyridin-4-yl)methanol
CID 124085428
ethane;methane;(1E,5E)-1-[[(3Z)-4-(methylamino)-2-methylideneocta-3,7-dienyl]amino]octa-1,5,7-trien-4-ol;propane
CID 141999447
(4E)-1-amino-4-[(E)-2-(butylamino)prop-1-enyl]hepta-4,6-dien-3-ol
CID 143954744
1-cyclohexa-1,5-dien-1-yl-2-[[(1E,3Z)-4-ethenylhepta-1,3-dienyl]amino]ethanol
CID 144091486
ethane;5-methyl-4-[[(E)-2-(2,3,6,7-tetrahydro-1H-azepin-4-yl)ethenyl]amino]cyclohexa-2,4-dien-1-ol
CID 144306242
7-methyl-2,3,4,5,8,9-hexahydro-1H-1-benzazepin-5-ol
CID 154523199
ethane;(E)-2-(5-ethenyl-2,3-dihydro-1H-pyrrol-4-yl)but-2-en-1-ol
CID 156736116
(Z,1S)-1-amino-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylprop-2-en-1-ol
CID 163872424
(2E,4E)-5-(butylamino)-2-ethenylhepta-2,4,6-trien-1-ol
CID 167065376
3-[[(Z)-but-1-enyl]amino]-2-[3-(dimethylamino)prop-1-en-2-yl]-4-methylpent-2-en-1-ol
CID 174088117

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).