1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-1,4-diazepane

C14H21ClN2O — CID 82305364

IUPAC1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(C)c(CN2CCCNCC2)cc1Cl
InChIInChI=1S/C14H21ClN2O/c1-11-8-14(18-2)13(15)9-12(11)10-17-6-3-4-16-5-7-17/h8-9,16H,3-7,10H2,1-2H3
InChIKeyXDYYOGZSNYCMNI-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.45
Rot. Bonds3

About 1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-1,4-diazepane

1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-1,4-diazepane (PubChem CID 82305364) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-1,4-diazepane
PubChem CID82305364
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(C)c(CN2CCCNCC2)cc1Cl
InChIInChI=1S/C14H21ClN2O/c1-11-8-14(18-2)13(15)9-12(11)10-17-6-3-4-16-5-7-17/h8-9,16H,3-7,10H2,1-2H3
InChIKeyXDYYOGZSNYCMNI-UHFFFAOYSA-N
XLogP2.45
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]piperazine
CID 82305365
1-[(2-chloro-5-methoxy-4-methylphenyl)methyl]piperazine
CID 117390256
1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane
CID 55039426
6-chloro-5-methoxy-3-(piperazin-1-ylmethyl)-1H-indole
CID 98035174
5-chloro-2-methoxy-4-(piperazin-1-ylmethyl)phenol
CID 117395379
1-[(2-chloro-3,6-dimethoxy-4-methylphenyl)methyl]piperazine
CID 117458592
1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906075
1-[(5-chloro-4-fluoro-2-methoxy-3-methylphenyl)methyl]piperazine
CID 117434676
1-[(3-chloro-5-methoxy-4-methylphenyl)methyl]piperazine
CID 117390262
1-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine
CID 3437314
1-[(4-fluoro-2-methoxy-5-methylphenyl)methyl]piperazine
CID 117349508
1-[(2,4,5-trimethoxyphenyl)methyl]piperazine;hydrochloride
CID 46736385

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-1,4-diazepane (CID 82305364) is 1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-1,4-diazepane is COc1cc(C)c(CN2CCCNCC2)cc1Cl.
What is the InChIKey of 1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-1,4-diazepane?
The InChIKey is XDYYOGZSNYCMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-11-8-14(18-2)13(15)9-12(11)10-17-6-3-4-16-5-7-17/h8-9,16H,3-7,10H2,1-2H3.
What are the key properties of 1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-1,4-diazepane?
1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-1,4-diazepane has a molecular weight of 268.79 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 82305364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).