(1Z,3Z)-2-methyl-N-[3-(5-methylcyclohepten-1-yl)propyl]hexa-1,3,5-trien-1-amine

C18H29N — CID 174247983

IUPAC(1Z,3Z)-2-methyl-N-[3-(5-methylcyclohepten-1-yl)propyl]hexa-1,3,5-trien-1-amine
SMILESC=C/C=C\C(C)=C/NCCCC1=CCCC(C)CC1
InChIInChI=1S/C18H29N/c1-4-5-8-17(3)15-19-14-7-11-18-10-6-9-16(2)12-13-18/h4-5,8,10,15-16,19H,1,6-7,9,11-14H2,2-3H3/b8-5-,17-15-
InChIKeyJJYKAMCSVQCGDT-BHXKOGHNSA-N
MW259.44 g/mol
LogP5.14
Rot. Bonds7

About (1Z,3Z)-2-methyl-N-[3-(5-methylcyclohepten-1-yl)propyl]hexa-1,3,5-trien-1-amine

(1Z,3Z)-2-methyl-N-[3-(5-methylcyclohepten-1-yl)propyl]hexa-1,3,5-trien-1-amine (PubChem CID 174247983) has the molecular formula C18H29N and a molecular weight of 259.44 g/mol. Its IUPAC name is (1Z,3Z)-2-methyl-N-[3-(5-methylcyclohepten-1-yl)propyl]hexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3Z)-2-methyl-N-[3-(5-methylcyclohepten-1-yl)propyl]hexa-1,3,5-trien-1-amine
PubChem CID174247983
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC Name(1Z,3Z)-2-methyl-N-[3-(5-methylcyclohepten-1-yl)propyl]hexa-1,3,5-trien-1-amine
SMILESC=C/C=C\C(C)=C/NCCCC1=CCCC(C)CC1
InChIInChI=1S/C18H29N/c1-4-5-8-17(3)15-19-14-7-11-18-10-6-9-16(2)12-13-18/h4-5,8,10,15-16,19H,1,6-7,9,11-14H2,2-3H3/b8-5-,17-15-
InChIKeyJJYKAMCSVQCGDT-BHXKOGHNSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.44
LogP ≤ 55.14
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-2-methyl-N-[3-(5-methylcyclohepten-1-yl)propyl]hexa-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3Z)-2-methyl-N-[3-(5-methylcyclohepten-1-yl)propyl]hexa-1,3,5-trien-1-amine (CID 174247983) is (1Z,3Z)-2-methyl-N-[3-(5-methylcyclohepten-1-yl)propyl]hexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3Z)-2-methyl-N-[3-(5-methylcyclohepten-1-yl)propyl]hexa-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3Z)-2-methyl-N-[3-(5-methylcyclohepten-1-yl)propyl]hexa-1,3,5-trien-1-amine is C=C/C=C\C(C)=C/NCCCC1=CCCC(C)CC1.
What is the InChIKey of (1Z,3Z)-2-methyl-N-[3-(5-methylcyclohepten-1-yl)propyl]hexa-1,3,5-trien-1-amine?
The InChIKey is JJYKAMCSVQCGDT-BHXKOGHNSA-N. The full InChI is InChI=1S/C18H29N/c1-4-5-8-17(3)15-19-14-7-11-18-10-6-9-16(2)12-13-18/h4-5,8,10,15-16,19H,1,6-7,9,11-14H2,2-3H3/b8-5-,17-15-.
What are the key properties of (1Z,3Z)-2-methyl-N-[3-(5-methylcyclohepten-1-yl)propyl]hexa-1,3,5-trien-1-amine?
(1Z,3Z)-2-methyl-N-[3-(5-methylcyclohepten-1-yl)propyl]hexa-1,3,5-trien-1-amine has a molecular weight of 259.44 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-2-methyl-N-[3-(5-methylcyclohepten-1-yl)propyl]hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 174247983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).