N-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine

C11H19N — CID 89049604

IUPACN-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine
SMILESCCCNCC1=CCC(C)C=C1
InChIInChI=1S/C11H19N/c1-3-8-12-9-11-6-4-10(2)5-7-11/h4,6-7,10,12H,3,5,8-9H2,1-2H3
InChIKeyOBRNGNRHIFPTAO-UHFFFAOYSA-N
MW165.28 g/mol
LogP2.51
Rot. Bonds4

About N-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine

N-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine (PubChem CID 89049604) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is N-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine
PubChem CID89049604
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC NameN-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine
SMILESCCCNCC1=CCC(C)C=C1
InChIInChI=1S/C11H19N/c1-3-8-12-9-11-6-4-10(2)5-7-11/h4,6-7,10,12H,3,5,8-9H2,1-2H3
InChIKeyOBRNGNRHIFPTAO-UHFFFAOYSA-N
XLogP2.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine (CID 89049604) is N-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine is CCCNCC1=CCC(C)C=C1.
What is the InChIKey of N-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine?
The InChIKey is OBRNGNRHIFPTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N/c1-3-8-12-9-11-6-4-10(2)5-7-11/h4,6-7,10,12H,3,5,8-9H2,1-2H3.
What are the key properties of N-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine?
N-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine has a molecular weight of 165.28 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]propan-1-amine is sourced from PubChem (CID 89049604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).