N-[(3-chloro-2-pyridinyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine

C17H25ClN2 — CID 106654838

IUPACN-[(3-chloro-2-pyridinyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
SMILESCCCNC(/C1=C/CCCCCC1)c1ncccc1Cl
InChIInChI=1S/C17H25ClN2/c1-2-12-19-16(17-15(18)11-8-13-20-17)14-9-6-4-3-5-7-10-14/h8-9,11,13,16,19H,2-7,10,12H2,1H3/b14-9+
InChIKeyNEZJOWXUHJMFDN-NTEUORMPSA-N
MW292.85 g/mol
LogP5.06
Rot. Bonds5

About N-[(3-chloro-2-pyridinyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine

N-[(3-chloro-2-pyridinyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine (PubChem CID 106654838) has the molecular formula C17H25ClN2 and a molecular weight of 292.85 g/mol. Its IUPAC name is N-[(3-chloro-2-pyridinyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-2-pyridinyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
PubChem CID106654838
Molecular FormulaC17H25ClN2
Molecular Weight292.85 g/mol
Exact Mass292.17
IUPAC NameN-[(3-chloro-2-pyridinyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
SMILESCCCNC(/C1=C/CCCCCC1)c1ncccc1Cl
InChIInChI=1S/C17H25ClN2/c1-2-12-19-16(17-15(18)11-8-13-20-17)14-9-6-4-3-5-7-10-14/h8-9,11,13,16,19H,2-7,10,12H2,1H3/b14-9+
InChIKeyNEZJOWXUHJMFDN-NTEUORMPSA-N
XLogP5.06
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.85
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3-chloro-2-pyridinyl)-(cyclohepten-1-yl)methyl]hydrazine
CID 106649721
N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106652441
N-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 81264775
N-[[(1E)-cycloocten-1-yl]-(3-methyl-2-pyridinyl)methyl]ethanamine
CID 106652706
N-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 106859010
N-[(3-chloro-2-pyridinyl)-(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 103444898
N-[(3-bromo-2-pyridinyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 106654365
N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656180
N-[cyclohepten-1-yl-(6-methyl-2-pyridinyl)methyl]propan-1-amine
CID 106652963
N-[(3-chloro-2-pyridinyl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 103444844
N-[cyclohepten-1-yl(thiophen-2-yl)methyl]propan-1-amine
CID 62080201
N-[(3-bromofuran-2-yl)-(3-chloro-2-pyridinyl)methyl]propan-1-amine
CID 103444901

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-pyridinyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-2-pyridinyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine (CID 106654838) is N-[(3-chloro-2-pyridinyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-2-pyridinyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-2-pyridinyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine is CCCNC(/C1=C/CCCCCC1)c1ncccc1Cl.
What is the InChIKey of N-[(3-chloro-2-pyridinyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
The InChIKey is NEZJOWXUHJMFDN-NTEUORMPSA-N. The full InChI is InChI=1S/C17H25ClN2/c1-2-12-19-16(17-15(18)11-8-13-20-17)14-9-6-4-3-5-7-10-14/h8-9,11,13,16,19H,2-7,10,12H2,1H3/b14-9+.
What are the key properties of N-[(3-chloro-2-pyridinyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine?
N-[(3-chloro-2-pyridinyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine has a molecular weight of 292.85 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-pyridinyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine is sourced from PubChem (CID 106654838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).