3-(4-chloro-3-methylphenyl)-1-methyl-2,3,4,7-tetrahydroazepine

C14H18ClN — CID 71541187

IUPAC3-(4-chloro-3-methylphenyl)-1-methyl-2,3,4,7-tetrahydroazepine
SMILESCc1cc(C2CC=CCN(C)C2)ccc1Cl
InChIInChI=1S/C14H18ClN/c1-11-9-12(6-7-14(11)15)13-5-3-4-8-16(2)10-13/h3-4,6-7,9,13H,5,8,10H2,1-2H3
InChIKeyMMBDWDAKDCKUAX-UHFFFAOYSA-N
MW235.76 g/mol
LogP3.62
Rot. Bonds1

About 3-(4-chloro-3-methylphenyl)-1-methyl-2,3,4,7-tetrahydroazepine

3-(4-chloro-3-methylphenyl)-1-methyl-2,3,4,7-tetrahydroazepine (PubChem CID 71541187) has the molecular formula C14H18ClN and a molecular weight of 235.76 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenyl)-1-methyl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenyl)-1-methyl-2,3,4,7-tetrahydroazepine
PubChem CID71541187
Molecular FormulaC14H18ClN
Molecular Weight235.76 g/mol
Exact Mass235.11
IUPAC Name3-(4-chloro-3-methylphenyl)-1-methyl-2,3,4,7-tetrahydroazepine
SMILESCc1cc(C2CC=CCN(C)C2)ccc1Cl
InChIInChI=1S/C14H18ClN/c1-11-9-12(6-7-14(11)15)13-5-3-4-8-16(2)10-13/h3-4,6-7,9,13H,5,8,10H2,1-2H3
InChIKeyMMBDWDAKDCKUAX-UHFFFAOYSA-N
XLogP3.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.76
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 5210
Skf 86466
CID 123981
Clofilium
CID 2798
2-Chloro-11-methyl-11-azatricyclo[7.4.1.05,14]tetradeca-1,3,5(14)-triene
CID 125570
6-Chloro-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine
CID 13392482
(3S,4S)-4-(4-Chlorophenyl)-1-methyl-3-propylpiperidine
CID 9837874
4-(4-Chlorophenyl)-1-propylpiperidine
CID 70686262
(-)-Sibutramine
CID 937011
3-(3,4-Dichlorophenyl)-1-methyl-2,3,4,7-tetrahydroazepine
CID 71541098
2-(2-Chlorophenyl)-N,N-dimethylethanamine
CID 176468
LY 97119
CID 194450
(3R,4S)-4-(4-Chloro-phenyl)-1-methyl-3-propyl-piperidine
CID 10682211

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylphenyl)-1-methyl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 3-(4-chloro-3-methylphenyl)-1-methyl-2,3,4,7-tetrahydroazepine (CID 71541187) is 3-(4-chloro-3-methylphenyl)-1-methyl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 3-(4-chloro-3-methylphenyl)-1-methyl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 3-(4-chloro-3-methylphenyl)-1-methyl-2,3,4,7-tetrahydroazepine is Cc1cc(C2CC=CCN(C)C2)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methylphenyl)-1-methyl-2,3,4,7-tetrahydroazepine?
The InChIKey is MMBDWDAKDCKUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN/c1-11-9-12(6-7-14(11)15)13-5-3-4-8-16(2)10-13/h3-4,6-7,9,13H,5,8,10H2,1-2H3.
What are the key properties of 3-(4-chloro-3-methylphenyl)-1-methyl-2,3,4,7-tetrahydroazepine?
3-(4-chloro-3-methylphenyl)-1-methyl-2,3,4,7-tetrahydroazepine has a molecular weight of 235.76 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenyl)-1-methyl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 71541187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).