1-[1-(3-bromo-4-pyridinyl)azepan-2-yl]propan-2-amine

C14H22BrN3 — CID 112748094

IUPAC1-[1-(3-bromo-4-pyridinyl)azepan-2-yl]propan-2-amine
SMILESCC(N)CC1CCCCCN1c1ccncc1Br
InChIInChI=1S/C14H22BrN3/c1-11(16)9-12-5-3-2-4-8-18(12)14-6-7-17-10-13(14)15/h6-7,10-12H,2-5,8-9,16H2,1H3
InChIKeyHNFZKIZJMMANTB-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.33
Rot. Bonds3

About 1-[1-(3-bromo-4-pyridinyl)azepan-2-yl]propan-2-amine

1-[1-(3-bromo-4-pyridinyl)azepan-2-yl]propan-2-amine (PubChem CID 112748094) has the molecular formula C14H22BrN3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 1-[1-(3-bromo-4-pyridinyl)azepan-2-yl]propan-2-amine.

Molecular Properties

Compound Name1-[1-(3-bromo-4-pyridinyl)azepan-2-yl]propan-2-amine
PubChem CID112748094
Molecular FormulaC14H22BrN3
Molecular Weight312.25 g/mol
Exact Mass311.10
IUPAC Name1-[1-(3-bromo-4-pyridinyl)azepan-2-yl]propan-2-amine
SMILESCC(N)CC1CCCCCN1c1ccncc1Br
InChIInChI=1S/C14H22BrN3/c1-11(16)9-12-5-3-2-4-8-18(12)14-6-7-17-10-13(14)15/h6-7,10-12H,2-5,8-9,16H2,1H3
InChIKeyHNFZKIZJMMANTB-UHFFFAOYSA-N
XLogP3.33
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-4-pyridinyl)azepan-2-yl]propan-2-amine?
The IUPAC name of 1-[1-(3-bromo-4-pyridinyl)azepan-2-yl]propan-2-amine (CID 112748094) is 1-[1-(3-bromo-4-pyridinyl)azepan-2-yl]propan-2-amine.
What is the SMILES notation for 1-[1-(3-bromo-4-pyridinyl)azepan-2-yl]propan-2-amine?
The canonical SMILES for 1-[1-(3-bromo-4-pyridinyl)azepan-2-yl]propan-2-amine is CC(N)CC1CCCCCN1c1ccncc1Br.
What is the InChIKey of 1-[1-(3-bromo-4-pyridinyl)azepan-2-yl]propan-2-amine?
The InChIKey is HNFZKIZJMMANTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3/c1-11(16)9-12-5-3-2-4-8-18(12)14-6-7-17-10-13(14)15/h6-7,10-12H,2-5,8-9,16H2,1H3.
What are the key properties of 1-[1-(3-bromo-4-pyridinyl)azepan-2-yl]propan-2-amine?
1-[1-(3-bromo-4-pyridinyl)azepan-2-yl]propan-2-amine has a molecular weight of 312.25 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-4-pyridinyl)azepan-2-yl]propan-2-amine is sourced from PubChem (CID 112748094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).