(1S)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine

C15H23BrN2 — CID 104580020

IUPAC(1S)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine
SMILESC[C@H](NCc1cncc(Br)c1)C1CCCCCC1
InChIInChI=1S/C15H23BrN2/c1-12(14-6-4-2-3-5-7-14)18-10-13-8-15(16)11-17-9-13/h8-9,11-12,14,18H,2-7,10H2,1H3/t12-/m0/s1
InChIKeyCCVDAEQCFUAJGH-LBPRGKRZSA-N
MW311.27 g/mol
LogP4.29
Rot. Bonds4

About (1S)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine

(1S)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine (PubChem CID 104580020) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is (1S)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine.

Molecular Properties

Compound Name(1S)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine
PubChem CID104580020
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name(1S)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine
SMILESC[C@H](NCc1cncc(Br)c1)C1CCCCCC1
InChIInChI=1S/C15H23BrN2/c1-12(14-6-4-2-3-5-7-14)18-10-13-8-15(16)11-17-9-13/h8-9,11-12,14,18H,2-7,10H2,1H3/t12-/m0/s1
InChIKeyCCVDAEQCFUAJGH-LBPRGKRZSA-N
XLogP4.29
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine
CID 104580046
(1S)-1-cyclohexyl-N-[(5-methyl-3-pyridinyl)methyl]ethanamine
CID 102880979
(1S)-1-cyclopentyl-N-[(5-methyl-3-pyridinyl)methyl]ethanamine
CID 102880981
(1S)-1-cycloheptyl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 81391282
(1S)-N-[(3-bromophenyl)methyl]-1-cycloheptylethanamine
CID 81388696
(1S)-N-[(3-bromophenyl)methyl]-1-cyclohexylethanamine
CID 81387900
(1R)-N-[(4-bromophenyl)methyl]-1-cyclohexylethanamine
CID 81384290
N-[(3-bromo-5-fluorophenyl)methyl]-1-cyclohexylethanamine
CID 79710185
2-[(5-bromo-3-pyridinyl)methylamino]-N-cyclopropylpropanamide
CID 104797136
(1R)-1-cyclohexyl-N-(pyridin-3-ylmethyl)ethanamine
CID 81384480
1-cyclohexyl-N-[(3,5-dichlorophenyl)methyl]ethanamine
CID 63478348
2-(5-bromo-3-pyridinyl)-1-cyclopentyl-N-methylethanamine
CID 104801480

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine?
The IUPAC name of (1S)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine (CID 104580020) is (1S)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine.
What is the SMILES notation for (1S)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine?
The canonical SMILES for (1S)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine is C[C@H](NCc1cncc(Br)c1)C1CCCCCC1.
What is the InChIKey of (1S)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine?
The InChIKey is CCVDAEQCFUAJGH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-12(14-6-4-2-3-5-7-14)18-10-13-8-15(16)11-17-9-13/h8-9,11-12,14,18H,2-7,10H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine?
(1S)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine has a molecular weight of 311.27 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-bromo-3-pyridinyl)methyl]-1-cycloheptylethanamine is sourced from PubChem (CID 104580020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).