3-(7-amino-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)prop-1-en-2-ol

C13H18N2O — CID 163862535

IUPAC3-(7-amino-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)prop-1-en-2-ol
SMILESC=C(O)Cc1c(N)ccc2c1CCNCC2
InChIInChI=1S/C13H18N2O/c1-9(16)8-12-11-5-7-15-6-4-10(11)2-3-13(12)14/h2-3,15-16H,1,4-8,14H2
InChIKeyPDUVKDLJKBGTCJ-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.57
Rot. Bonds2

About 3-(7-amino-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)prop-1-en-2-ol

3-(7-amino-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)prop-1-en-2-ol (PubChem CID 163862535) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-(7-amino-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)prop-1-en-2-ol.

Molecular Properties

Compound Name3-(7-amino-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)prop-1-en-2-ol
PubChem CID163862535
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-(7-amino-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)prop-1-en-2-ol
SMILESC=C(O)Cc1c(N)ccc2c1CCNCC2
InChIInChI=1S/C13H18N2O/c1-9(16)8-12-11-5-7-15-6-4-10(11)2-3-13(12)14/h2-3,15-16H,1,4-8,14H2
InChIKeyPDUVKDLJKBGTCJ-UHFFFAOYSA-N
XLogP1.57
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-1,2,3,4-tetrahydroisoquinolin-5-ol
CID 84651923
5-methoxy-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 84656591
9,9-difluoro-10-methyl-1,2,3,4,5,8-hexahydrocyclopenta[i][3]benzazepin-10-ol
CID 141413234
7-chloro-6-(2-phenylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
CID 68856105
1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone
CID 67161719
6-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 142671195
4-(piperidin-4-ylmethyl)-2,3-dihydro-1H-inden-5-ol
CID 84794766
N-[3-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)propyl]-2,2-dimethylpropanamide
CID 71072891
butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methyl]-4-methyl-1,3-thiazole
CID 159978883
6-butyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane
CID 142198128
butanedioic acid;7-chloro-N-(2,3-dihydro-1H-inden-2-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 66706532
7-chloro-N-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;hydrochloride
CID 66706552

Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)prop-1-en-2-ol?
The IUPAC name of 3-(7-amino-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)prop-1-en-2-ol (CID 163862535) is 3-(7-amino-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)prop-1-en-2-ol.
What is the SMILES notation for 3-(7-amino-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)prop-1-en-2-ol?
The canonical SMILES for 3-(7-amino-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)prop-1-en-2-ol is C=C(O)Cc1c(N)ccc2c1CCNCC2.
What is the InChIKey of 3-(7-amino-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)prop-1-en-2-ol?
The InChIKey is PDUVKDLJKBGTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-9(16)8-12-11-5-7-15-6-4-10(11)2-3-13(12)14/h2-3,15-16H,1,4-8,14H2.
What are the key properties of 3-(7-amino-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)prop-1-en-2-ol?
3-(7-amino-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)prop-1-en-2-ol has a molecular weight of 218.30 g/mol, XLogP of 1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-amino-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)prop-1-en-2-ol is sourced from PubChem (CID 163862535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).