1-[(4-chloro-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine

C16H17ClN2 — CID 79255924

IUPAC1-[(4-chloro-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine
SMILESClc1ccnc(CN2CCCCc3ccccc32)c1
InChIInChI=1S/C16H17ClN2/c17-14-8-9-18-15(11-14)12-19-10-4-3-6-13-5-1-2-7-16(13)19/h1-2,5,7-9,11H,3-4,6,10,12H2
InChIKeyWMEHNKXPESMKMC-UHFFFAOYSA-N
MW272.78 g/mol
LogP4.08
Rot. Bonds2

About 1-[(4-chloro-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine

1-[(4-chloro-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 79255924) has the molecular formula C16H17ClN2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 1-[(4-chloro-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name1-[(4-chloro-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID79255924
Molecular FormulaC16H17ClN2
Molecular Weight272.78 g/mol
Exact Mass272.11
IUPAC Name1-[(4-chloro-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine
SMILESClc1ccnc(CN2CCCCc3ccccc32)c1
InChIInChI=1S/C16H17ClN2/c17-14-8-9-18-15(11-14)12-19-10-4-3-6-13-5-1-2-7-16(13)19/h1-2,5,7-9,11H,3-4,6,10,12H2
InChIKeyWMEHNKXPESMKMC-UHFFFAOYSA-N
XLogP4.08
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinoline
CID 78860791
1-[(4,6-dichloro-3-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine
CID 116519024
2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)aniline
CID 28721399
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 99950072
[3-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-pyridinyl]hydrazine
CID 62471565
2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanol
CID 15488047
1-[(2-chloro-3-pyridinyl)methyl]-2,3-dihydroindole
CID 62470174
1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3,4-dihydro-2H-quinoline
CID 75398516
6-chloro-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-methylidene-3H-quinazoline
CID 166782125
1-[(4-bromophenyl)methyl]-2,3-dihydroindole
CID 22199835
[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methanamine
CID 16793024
1-[6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-pyridinyl]-N-methylmethanamine
CID 106905619

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 1-[(4-chloro-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine (CID 79255924) is 1-[(4-chloro-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 1-[(4-chloro-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 1-[(4-chloro-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine is Clc1ccnc(CN2CCCCc3ccccc32)c1.
What is the InChIKey of 1-[(4-chloro-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is WMEHNKXPESMKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2/c17-14-8-9-18-15(11-14)12-19-10-4-3-6-13-5-1-2-7-16(13)19/h1-2,5,7-9,11H,3-4,6,10,12H2.
What are the key properties of 1-[(4-chloro-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine?
1-[(4-chloro-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 272.78 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 79255924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).