1-[(2-bromophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane

C14H20BrClN2 — CID 55183487

IUPAC1-[(2-bromophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane
SMILESClCCN1CCCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C14H20BrClN2/c15-14-5-2-1-4-13(14)12-18-8-3-7-17(9-6-16)10-11-18/h1-2,4-5H,3,6-12H2
InChIKeyAWMFLOVDPPSOMY-UHFFFAOYSA-N
MW331.69 g/mol
LogP3.20
Rot. Bonds4

About 1-[(2-bromophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane

1-[(2-bromophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane (PubChem CID 55183487) has the molecular formula C14H20BrClN2 and a molecular weight of 331.69 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane
PubChem CID55183487
Molecular FormulaC14H20BrClN2
Molecular Weight331.69 g/mol
Exact Mass330.05
IUPAC Name1-[(2-bromophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane
SMILESClCCN1CCCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C14H20BrClN2/c15-14-5-2-1-4-13(14)12-18-8-3-7-17(9-6-16)10-11-18/h1-2,4-5H,3,6-12H2
InChIKeyAWMFLOVDPPSOMY-UHFFFAOYSA-N
XLogP3.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.69
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane
CID 63388082
1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-bromophenyl)methyl]piperazine
CID 171701593
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 55023776
1-[(2-bromophenyl)methyl]-3-(2-chloroethyl)piperidine
CID 63388518
1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine
CID 7026530
1-[(2-bromophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126311
3-bromo-1-[(2-bromophenyl)methyl]piperidine
CID 80679518
1-[(2-bromophenyl)methyl]-3-(2-chloroethyl)pyrrolidine
CID 114800506
1-(2-chloroethyl)-4-[(4-fluoro-2-methylphenyl)methyl]-1,4-diazepane
CID 114349093
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55437296
1-[(2-bromophenyl)methyl]-3-methylpiperidine
CID 60644748
1-[(2-bromophenyl)methyl]-4-[(2-methyl-3-pyridinyl)methyl]piperazine
CID 166601534

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane?
The IUPAC name of 1-[(2-bromophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane (CID 55183487) is 1-[(2-bromophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane is ClCCN1CCCN(Cc2ccccc2Br)CC1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane?
The InChIKey is AWMFLOVDPPSOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2/c15-14-5-2-1-4-13(14)12-18-8-3-7-17(9-6-16)10-11-18/h1-2,4-5H,3,6-12H2.
What are the key properties of 1-[(2-bromophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane?
1-[(2-bromophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane has a molecular weight of 331.69 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane is sourced from PubChem (CID 55183487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).