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

C14H21ClN2 — CID 82245127

IUPAC1-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-diazepane
SMILESCC1(C)CNCCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H21ClN2/c1-14(2)11-16-8-3-9-17(14)10-12-4-6-13(15)7-5-12/h4-7,16H,3,8-11H2,1-2H3
InChIKeyTUUYMEOFWQGLQL-UHFFFAOYSA-N
MW252.79 g/mol
LogP2.91
Rot. Bonds2

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

1-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-diazepane (PubChem CID 82245127) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-diazepane
PubChem CID82245127
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC Name1-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-diazepane
SMILESCC1(C)CNCCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H21ClN2/c1-14(2)11-16-8-3-9-17(14)10-12-4-6-13(15)7-5-12/h4-7,16H,3,8-11H2,1-2H3
InChIKeyTUUYMEOFWQGLQL-UHFFFAOYSA-N
XLogP2.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Homochlorcyclizine
CID 3627
4-chloro-N-cyclopentylbenzylamine
CID 834083
Benzenemethanamine, 4-chloro-N-methyl-
CID 66905
1-(3-Chlorobenzyl)piperazine
CID 764727
4-Chloro-N-pentylbenzenemethanamine
CID 2466110
Piperazine, 1-[(4-chlorophenyl)methyl]-, hydrochloride (1:1)
CID 20437422
Homochlorcyclizine dihydrochloride
CID 656590
[2-Amino-1-(2-Chlorophenyl)Ethyl]Dimethylamine
CID 3158580
1-((2-Chlorophenyl)methyl)piperazine
CID 580769
N-((4-chlorophenyl)methyl)cyclopropanamine
CID 4719970
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
CID 5393145
1-benzyl-N-[(4-chlorophenyl)methyl]piperidin-4-amine
CID 784405

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-diazepane?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-diazepane (CID 82245127) is 1-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-diazepane?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-diazepane is CC1(C)CNCCCN1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-diazepane?
The InChIKey is TUUYMEOFWQGLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2/c1-14(2)11-16-8-3-9-17(14)10-12-4-6-13(15)7-5-12/h4-7,16H,3,8-11H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-diazepane?
1-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-diazepane has a molecular weight of 252.79 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-diazepane is sourced from PubChem (CID 82245127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).