1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane

C15H23BrN2 — CID 64857060

IUPAC1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane
SMILESCC(C)C1CN(Cc2ccc(Br)cc2)CCCN1
InChIInChI=1S/C15H23BrN2/c1-12(2)15-11-18(9-3-8-17-15)10-13-4-6-14(16)7-5-13/h4-7,12,15,17H,3,8-11H2,1-2H3
InChIKeyYYRRQRNMSIKBME-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.27
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane

1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane (PubChem CID 64857060) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane
PubChem CID64857060
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane
SMILESCC(C)C1CN(Cc2ccc(Br)cc2)CCCN1
InChIInChI=1S/C15H23BrN2/c1-12(2)15-11-18(9-3-8-17-15)10-13-4-6-14(16)7-5-13/h4-7,12,15,17H,3,8-11H2,1-2H3
InChIKeyYYRRQRNMSIKBME-UHFFFAOYSA-N
XLogP3.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 79711387
1-[(4-chlorophenyl)methyl]-3-propan-2-ylpiperazine
CID 64833210
3-propan-2-yl-1-[(4-propan-2-ylphenyl)methyl]piperazine
CID 64831824
3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane
CID 64858405
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64858598
1-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64858406
4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid
CID 45073220
1-[(4-bromo-2-chlorophenyl)methyl]-3-propan-2-ylpiperazine
CID 113471566
3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 64857823
1-[(2-bromo-5-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 65330873
(3S)-1-ethyl-3-propan-2-yl-1,4-diazepane
CID 94982687
1-ethyl-3-propan-2-yl-1,4-diazepane
CID 64857058

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane (CID 64857060) is 1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane is CC(C)C1CN(Cc2ccc(Br)cc2)CCCN1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane?
The InChIKey is YYRRQRNMSIKBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-12(2)15-11-18(9-3-8-17-15)10-13-4-6-14(16)7-5-13/h4-7,12,15,17H,3,8-11H2,1-2H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane?
1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane has a molecular weight of 311.27 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 64857060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).