1-(3-bromo-2,2-dimethylpropyl)-4-propylazepane

C14H28BrN — CID 64997751

IUPAC1-(3-bromo-2,2-dimethylpropyl)-4-propylazepane
SMILESCCCC1CCCN(CC(C)(C)CBr)CC1
InChIInChI=1S/C14H28BrN/c1-4-6-13-7-5-9-16(10-8-13)12-14(2,3)11-15/h13H,4-12H2,1-3H3
InChIKeyINMATFQQEBYCKO-UHFFFAOYSA-N
MW290.29 g/mol
LogP4.31
Rot. Bonds5

About 1-(3-bromo-2,2-dimethylpropyl)-4-propylazepane

1-(3-bromo-2,2-dimethylpropyl)-4-propylazepane (PubChem CID 64997751) has the molecular formula C14H28BrN and a molecular weight of 290.29 g/mol. Its IUPAC name is 1-(3-bromo-2,2-dimethylpropyl)-4-propylazepane.

Molecular Properties

Compound Name1-(3-bromo-2,2-dimethylpropyl)-4-propylazepane
PubChem CID64997751
Molecular FormulaC14H28BrN
Molecular Weight290.29 g/mol
Exact Mass289.14
IUPAC Name1-(3-bromo-2,2-dimethylpropyl)-4-propylazepane
SMILESCCCC1CCCN(CC(C)(C)CBr)CC1
InChIInChI=1S/C14H28BrN/c1-4-6-13-7-5-9-16(10-8-13)12-14(2,3)11-15/h13H,4-12H2,1-3H3
InChIKeyINMATFQQEBYCKO-UHFFFAOYSA-N
XLogP4.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-bromo-2,2-dimethylpropyl)piperidin-4-yl]-N,N-dimethylmethanamine
CID 65000008
1-(3-bromo-2,2-dimethylpropyl)-4-methylpiperidine
CID 64999964
1-(cyclohexylmethyl)-4-propylazepane
CID 70936958
1-(3-bromo-2,2-dimethylpropyl)piperidin-4-ol
CID 65000596
N-[2,2-dimethyl-3-(4-propylpiperidin-1-yl)propyl]cyclopropanamine
CID 62257753
1-(3-bromo-2,2-dimethylpropyl)-3-propoxypiperidine
CID 65000316
1-[[1-(bromomethyl)cyclohexyl]methyl]-4-propylazepane
CID 65006739
1-(2-bromoethyl)-4-propylpiperidine
CID 62206641
2-methyl-1-(4-propylpiperidin-1-yl)pentan-2-amine
CID 62204904
2-cyclopropyl-2-(ethylamino)-3-(4-propylazepan-1-yl)propan-1-ol
CID 64809169
1-amino-2-methyl-3-(4-propylpiperidin-1-yl)propan-2-ol
CID 64820487
2-amino-2-methyl-3-(4-propylpiperidin-1-yl)propan-1-ol
CID 64786452

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,2-dimethylpropyl)-4-propylazepane?
The IUPAC name of 1-(3-bromo-2,2-dimethylpropyl)-4-propylazepane (CID 64997751) is 1-(3-bromo-2,2-dimethylpropyl)-4-propylazepane.
What is the SMILES notation for 1-(3-bromo-2,2-dimethylpropyl)-4-propylazepane?
The canonical SMILES for 1-(3-bromo-2,2-dimethylpropyl)-4-propylazepane is CCCC1CCCN(CC(C)(C)CBr)CC1.
What is the InChIKey of 1-(3-bromo-2,2-dimethylpropyl)-4-propylazepane?
The InChIKey is INMATFQQEBYCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28BrN/c1-4-6-13-7-5-9-16(10-8-13)12-14(2,3)11-15/h13H,4-12H2,1-3H3.
What are the key properties of 1-(3-bromo-2,2-dimethylpropyl)-4-propylazepane?
1-(3-bromo-2,2-dimethylpropyl)-4-propylazepane has a molecular weight of 290.29 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,2-dimethylpropyl)-4-propylazepane is sourced from PubChem (CID 64997751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).