1-[(3-bromophenyl)methyl]-3-cyclopropyl-3,7-dimethyl-1,4-diazepane

C17H25BrN2 — CID 64871008

IUPAC1-[(3-bromophenyl)methyl]-3-cyclopropyl-3,7-dimethyl-1,4-diazepane
SMILESCC1CCNC(C)(C2CC2)CN1Cc1cccc(Br)c1
InChIInChI=1S/C17H25BrN2/c1-13-8-9-19-17(2,15-6-7-15)12-20(13)11-14-4-3-5-16(18)10-14/h3-5,10,13,15,19H,6-9,11-12H2,1-2H3
InChIKeyDRESRBTVNHDQRM-UHFFFAOYSA-N
MW337.31 g/mol
LogP3.80
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-3-cyclopropyl-3,7-dimethyl-1,4-diazepane

1-[(3-bromophenyl)methyl]-3-cyclopropyl-3,7-dimethyl-1,4-diazepane (PubChem CID 64871008) has the molecular formula C17H25BrN2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-cyclopropyl-3,7-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-cyclopropyl-3,7-dimethyl-1,4-diazepane
PubChem CID64871008
Molecular FormulaC17H25BrN2
Molecular Weight337.31 g/mol
Exact Mass336.12
IUPAC Name1-[(3-bromophenyl)methyl]-3-cyclopropyl-3,7-dimethyl-1,4-diazepane
SMILESCC1CCNC(C)(C2CC2)CN1Cc1cccc(Br)c1
InChIInChI=1S/C17H25BrN2/c1-13-8-9-19-17(2,15-6-7-15)12-20(13)11-14-4-3-5-16(18)10-14/h3-5,10,13,15,19H,6-9,11-12H2,1-2H3
InChIKeyDRESRBTVNHDQRM-UHFFFAOYSA-N
XLogP3.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-cyclopropyl-3,7-dimethyl-1,4-diazepane?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-cyclopropyl-3,7-dimethyl-1,4-diazepane (CID 64871008) is 1-[(3-bromophenyl)methyl]-3-cyclopropyl-3,7-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-cyclopropyl-3,7-dimethyl-1,4-diazepane?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-cyclopropyl-3,7-dimethyl-1,4-diazepane is CC1CCNC(C)(C2CC2)CN1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-cyclopropyl-3,7-dimethyl-1,4-diazepane?
The InChIKey is DRESRBTVNHDQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2/c1-13-8-9-19-17(2,15-6-7-15)12-20(13)11-14-4-3-5-16(18)10-14/h3-5,10,13,15,19H,6-9,11-12H2,1-2H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-cyclopropyl-3,7-dimethyl-1,4-diazepane?
1-[(3-bromophenyl)methyl]-3-cyclopropyl-3,7-dimethyl-1,4-diazepane has a molecular weight of 337.31 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-cyclopropyl-3,7-dimethyl-1,4-diazepane is sourced from PubChem (CID 64871008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).