3-(4-methyl-1,4-diazepan-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine

C16H25N3 — CID 103313979

IUPAC3-(4-methyl-1,4-diazepan-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCN1CCCN(C2CCc3ccccc3NC2)CC1
InChIInChI=1S/C16H25N3/c1-18-9-4-10-19(12-11-18)15-8-7-14-5-2-3-6-16(14)17-13-15/h2-3,5-6,15,17H,4,7-13H2,1H3
InChIKeyTXJZWYFBHBVIJF-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.05
Rot. Bonds1

About 3-(4-methyl-1,4-diazepan-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine

3-(4-methyl-1,4-diazepan-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 103313979) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 3-(4-methyl-1,4-diazepan-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name3-(4-methyl-1,4-diazepan-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID103313979
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name3-(4-methyl-1,4-diazepan-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCN1CCCN(C2CCc3ccccc3NC2)CC1
InChIInChI=1S/C16H25N3/c1-18-9-4-10-19(12-11-18)15-8-7-14-5-2-3-6-16(14)17-13-15/h2-3,5-6,15,17H,4,7-13H2,1H3
InChIKeyTXJZWYFBHBVIJF-UHFFFAOYSA-N
XLogP2.05
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(trifluoromethyl)piperidin-1-yl]-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103313957
3,3-dimethyl-4-(2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)morpholine
CID 103314104
N,N-dimethyl-1-(1,2,3,4-tetrahydroquinolin-3-yl)piperidin-4-amine
CID 54861271
3-(4-propan-2-ylpiperidin-1-yl)-1,2,3,4-tetrahydroquinoline
CID 103496426
1-methyl-4-pyrrolidin-3-yl-1,4-diazepane
CID 23282605
4-(1,2,3,4-tetrahydroquinolin-3-yl)-1,4-oxazepane
CID 62973234
(3R)-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 125481085
N-methyl-N-(2-pyrrolidin-1-ylethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-3-amine
CID 103314140
1-(3,4-dihydro-2H-chromen-2-yl)-4-methylpiperazine
CID 141009186
3-(1-methylpiperidin-4-yl)-1,2,3,4-tetrahydroquinoline
CID 118462093
3-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 84717070
(3S)-N,N-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-amine
CID 124681115

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,4-diazepan-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 3-(4-methyl-1,4-diazepan-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 103313979) is 3-(4-methyl-1,4-diazepan-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 3-(4-methyl-1,4-diazepan-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 3-(4-methyl-1,4-diazepan-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine is CN1CCCN(C2CCc3ccccc3NC2)CC1.
What is the InChIKey of 3-(4-methyl-1,4-diazepan-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is TXJZWYFBHBVIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-18-9-4-10-19(12-11-18)15-8-7-14-5-2-3-6-16(14)17-13-15/h2-3,5-6,15,17H,4,7-13H2,1H3.
What are the key properties of 3-(4-methyl-1,4-diazepan-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine?
3-(4-methyl-1,4-diazepan-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 259.40 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,4-diazepan-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 103313979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).