2-(2-bromopropyl)-1-(3-pyrrolidin-1-ylpropyl)azepane

C16H31BrN2 — CID 112748032

IUPAC2-(2-bromopropyl)-1-(3-pyrrolidin-1-ylpropyl)azepane
SMILESCC(Br)CC1CCCCCN1CCCN1CCCC1
InChIInChI=1S/C16H31BrN2/c1-15(17)14-16-8-3-2-4-12-19(16)13-7-11-18-9-5-6-10-18/h15-16H,2-14H2,1H3
InChIKeyCSUAYKLEDYSUJB-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.89
Rot. Bonds6

About 2-(2-bromopropyl)-1-(3-pyrrolidin-1-ylpropyl)azepane

2-(2-bromopropyl)-1-(3-pyrrolidin-1-ylpropyl)azepane (PubChem CID 112748032) has the molecular formula C16H31BrN2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-(2-bromopropyl)-1-(3-pyrrolidin-1-ylpropyl)azepane.

Molecular Properties

Compound Name2-(2-bromopropyl)-1-(3-pyrrolidin-1-ylpropyl)azepane
PubChem CID112748032
Molecular FormulaC16H31BrN2
Molecular Weight331.34 g/mol
Exact Mass330.17
IUPAC Name2-(2-bromopropyl)-1-(3-pyrrolidin-1-ylpropyl)azepane
SMILESCC(Br)CC1CCCCCN1CCCN1CCCC1
InChIInChI=1S/C16H31BrN2/c1-15(17)14-16-8-3-2-4-12-19(16)13-7-11-18-9-5-6-10-18/h15-16H,2-14H2,1H3
InChIKeyCSUAYKLEDYSUJB-UHFFFAOYSA-N
XLogP3.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.89
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

2-(bromomethyl)-1-(3-pyrrolidin-1-ylpropyl)azepane
CID 116638388
[1-(3-pyrrolidin-1-ylpropyl)piperidin-2-yl]methanamine
CID 61493948
2-(2-bromopropyl)-1-ethylpiperidine
CID 126979306
1-[1-(2-piperidin-1-ylethyl)piperidin-2-yl]propan-2-ol
CID 114337974
2-methyl-N-[[1-(3-pyrrolidin-1-ylpropyl)piperidin-2-yl]methyl]propan-1-amine
CID 62579879
2-(2-bromopropyl)-1-ethylpyrrolidine
CID 130533962
2-(2-bromopropyl)-1-(oxan-4-ylmethyl)azepane
CID 112748024
1-(1-heptylazepan-2-yl)propan-2-ol
CID 114338882
2-[1-(3-pyrrolidin-1-ylpropyl)piperidin-2-yl]acetic acid
CID 54960865
1-[6-[2-(2-methylpropyl)pyrrolidin-1-yl]hexyl]-4-propan-2-ylpiperazine
CID 171748215
1-(1-pent-4-enylpiperidin-2-yl)propan-2-ol
CID 114338062
(1-butylazepan-2-yl)methanamine
CID 116640391

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromopropyl)-1-(3-pyrrolidin-1-ylpropyl)azepane?
The IUPAC name of 2-(2-bromopropyl)-1-(3-pyrrolidin-1-ylpropyl)azepane (CID 112748032) is 2-(2-bromopropyl)-1-(3-pyrrolidin-1-ylpropyl)azepane.
What is the SMILES notation for 2-(2-bromopropyl)-1-(3-pyrrolidin-1-ylpropyl)azepane?
The canonical SMILES for 2-(2-bromopropyl)-1-(3-pyrrolidin-1-ylpropyl)azepane is CC(Br)CC1CCCCCN1CCCN1CCCC1.
What is the InChIKey of 2-(2-bromopropyl)-1-(3-pyrrolidin-1-ylpropyl)azepane?
The InChIKey is CSUAYKLEDYSUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrN2/c1-15(17)14-16-8-3-2-4-12-19(16)13-7-11-18-9-5-6-10-18/h15-16H,2-14H2,1H3.
What are the key properties of 2-(2-bromopropyl)-1-(3-pyrrolidin-1-ylpropyl)azepane?
2-(2-bromopropyl)-1-(3-pyrrolidin-1-ylpropyl)azepane has a molecular weight of 331.34 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromopropyl)-1-(3-pyrrolidin-1-ylpropyl)azepane is sourced from PubChem (CID 112748032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).