1-[(2-chlorophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane

C16H23ClN2 — CID 64871685

IUPAC1-[(2-chlorophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane
SMILESCC1(C2CC2)CN(Cc2ccccc2Cl)CCCN1
InChIInChI=1S/C16H23ClN2/c1-16(14-7-8-14)12-19(10-4-9-18-16)11-13-5-2-3-6-15(13)17/h2-3,5-6,14,18H,4,7-12H2,1H3
InChIKeySLMFMHRMIWURAT-UHFFFAOYSA-N
MW278.83 g/mol
LogP3.30
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane

1-[(2-chlorophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane (PubChem CID 64871685) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane
PubChem CID64871685
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name1-[(2-chlorophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane
SMILESCC1(C2CC2)CN(Cc2ccccc2Cl)CCCN1
InChIInChI=1S/C16H23ClN2/c1-16(14-7-8-14)12-19(10-4-9-18-16)11-13-5-2-3-6-15(13)17/h2-3,5-6,14,18H,4,7-12H2,1H3
InChIKeySLMFMHRMIWURAT-UHFFFAOYSA-N
XLogP3.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepane
CID 64870693
1-[(2-bromophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane
CID 64872279
3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane
CID 64871682
3-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-methyl-1,4-diazepane
CID 64869909
3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-3-methyl-1,4-diazepane
CID 64872286
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
5-[(3-cyclopropyl-3-methyl-1,4-diazepan-1-yl)methyl]-1,3-thiazole
CID 112644972
3-cyclopropyl-3-methyl-1-(2,4,5-trichlorophenyl)-1,4-diazepane
CID 64943180
1-(2-chloro-4-methylphenyl)-3-cyclopropyl-3-methyl-1,4-diazepane
CID 64942415
(3R)-1-[(2-chlorophenyl)methyl]-3-methylpiperidine
CID 42550070
10-[(2,3-dichlorophenyl)methyl]-6,10-diazaspiro[4.6]undecane
CID 107310531
1-[(2-bromo-5-methoxyphenyl)methyl]-3-cyclopropyl-3-methylpiperazine
CID 65325766

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane (CID 64871685) is 1-[(2-chlorophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane is CC1(C2CC2)CN(Cc2ccccc2Cl)CCCN1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane?
The InChIKey is SLMFMHRMIWURAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2/c1-16(14-7-8-14)12-19(10-4-9-18-16)11-13-5-2-3-6-15(13)17/h2-3,5-6,14,18H,4,7-12H2,1H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane?
1-[(2-chlorophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane has a molecular weight of 278.83 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane is sourced from PubChem (CID 64871685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).