N-[[2-[(3Z)-3-butylcyclooct-3-en-1-yl]cycloheptyl]methyl]propan-1-amine

C23H43N — CID 166979259

IUPACN-[[2-[(3Z)-3-butylcyclooct-3-en-1-yl]cycloheptyl]methyl]propan-1-amine
SMILESCCCC/C1=C/CCCCC(C2CCCCCC2CNCCC)C1
InChIInChI=1S/C23H43N/c1-3-5-12-20-13-8-6-9-14-21(18-20)23-16-11-7-10-15-22(23)19-24-17-4-2/h13,21-24H,3-12,14-19H2,1-2H3/b20-13-
InChIKeyVJBOQWZNTUYCLK-MOSHPQCFSA-N
MW333.60 g/mol
LogP6.88
Rot. Bonds8

About N-[[2-[(3Z)-3-butylcyclooct-3-en-1-yl]cycloheptyl]methyl]propan-1-amine

N-[[2-[(3Z)-3-butylcyclooct-3-en-1-yl]cycloheptyl]methyl]propan-1-amine (PubChem CID 166979259) has the molecular formula C23H43N and a molecular weight of 333.60 g/mol. Its IUPAC name is N-[[2-[(3Z)-3-butylcyclooct-3-en-1-yl]cycloheptyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3Z)-3-butylcyclooct-3-en-1-yl]cycloheptyl]methyl]propan-1-amine
PubChem CID166979259
Molecular FormulaC23H43N
Molecular Weight333.60 g/mol
Exact Mass333.34
IUPAC NameN-[[2-[(3Z)-3-butylcyclooct-3-en-1-yl]cycloheptyl]methyl]propan-1-amine
SMILESCCCC/C1=C/CCCCC(C2CCCCCC2CNCCC)C1
InChIInChI=1S/C23H43N/c1-3-5-12-20-13-8-6-9-14-21(18-20)23-16-11-7-10-15-22(23)19-24-17-4-2/h13,21-24H,3-12,14-19H2,1-2H3/b20-13-
InChIKeyVJBOQWZNTUYCLK-MOSHPQCFSA-N
XLogP6.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.60
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[[2-[(3Z)-3-butylcyclooct-3-en-1-yl]cycloheptyl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[(2-cyclohexylcycloheptyl)methyl]propan-1-amine
CID 81026009
N-[(2-cyclopropylcyclopentyl)methyl]propan-1-amine
CID 81033857
N-[[2-(oxan-4-yl)cyclohexyl]methyl]propan-1-amine
CID 81028730
N-[[2-(3-ethylcyclohexyl)cyclohexyl]methyl]propan-1-amine
CID 81026761
N-[(2-butylcyclohexyl)methyl]propan-1-amine
CID 81028150
1-butylcyclononene
CID 56981158
N-[(2-nonylcyclohexyl)methyl]propan-1-amine
CID 81028144
N-[[2-(3-methylsulfonylcyclohexyl)cyclopentyl]methyl]propan-1-amine
CID 81034468
1-pentylcyclododecene
CID 150654776
N-[[2-(2-chlorophenyl)cycloheptyl]methyl]propan-1-amine
CID 81026699
N-[(2-decylcyclopentyl)methyl]propan-1-amine
CID 81035001
N-[(2-cyclooctyloxolan-3-yl)methyl]propan-1-amine
CID 114207979

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3Z)-3-butylcyclooct-3-en-1-yl]cycloheptyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(3Z)-3-butylcyclooct-3-en-1-yl]cycloheptyl]methyl]propan-1-amine (CID 166979259) is N-[[2-[(3Z)-3-butylcyclooct-3-en-1-yl]cycloheptyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(3Z)-3-butylcyclooct-3-en-1-yl]cycloheptyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(3Z)-3-butylcyclooct-3-en-1-yl]cycloheptyl]methyl]propan-1-amine is CCCC/C1=C/CCCCC(C2CCCCCC2CNCCC)C1.
What is the InChIKey of N-[[2-[(3Z)-3-butylcyclooct-3-en-1-yl]cycloheptyl]methyl]propan-1-amine?
The InChIKey is VJBOQWZNTUYCLK-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H43N/c1-3-5-12-20-13-8-6-9-14-21(18-20)23-16-11-7-10-15-22(23)19-24-17-4-2/h13,21-24H,3-12,14-19H2,1-2H3/b20-13-.
What are the key properties of N-[[2-[(3Z)-3-butylcyclooct-3-en-1-yl]cycloheptyl]methyl]propan-1-amine?
N-[[2-[(3Z)-3-butylcyclooct-3-en-1-yl]cycloheptyl]methyl]propan-1-amine has a molecular weight of 333.60 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3Z)-3-butylcyclooct-3-en-1-yl]cycloheptyl]methyl]propan-1-amine is sourced from PubChem (CID 166979259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).