N-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]propan-1-amine

C13H23N — CID 134855454

IUPACN-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]propan-1-amine
SMILESCCCNCC1C=CC=CC1CCC
InChIInChI=1S/C13H23N/c1-3-7-12-8-5-6-9-13(12)11-14-10-4-2/h5-6,8-9,12-14H,3-4,7,10-11H2,1-2H3
InChIKeySFUOWLZHDCJWQO-UHFFFAOYSA-N
MW193.33 g/mol
LogP3.14
Rot. Bonds6

About N-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]propan-1-amine

N-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]propan-1-amine (PubChem CID 134855454) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is N-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]propan-1-amine
PubChem CID134855454
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC NameN-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]propan-1-amine
SMILESCCCNCC1C=CC=CC1CCC
InChIInChI=1S/C13H23N/c1-3-7-12-8-5-6-9-13(12)11-14-10-4-2/h5-6,8-9,12-14H,3-4,7,10-11H2,1-2H3
InChIKeySFUOWLZHDCJWQO-UHFFFAOYSA-N
XLogP3.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.14
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-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]propan-1-amine?
The IUPAC name of N-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]propan-1-amine (CID 134855454) is N-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]propan-1-amine is CCCNCC1C=CC=CC1CCC.
What is the InChIKey of N-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]propan-1-amine?
The InChIKey is SFUOWLZHDCJWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-3-7-12-8-5-6-9-13(12)11-14-10-4-2/h5-6,8-9,12-14H,3-4,7,10-11H2,1-2H3.
What are the key properties of N-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]propan-1-amine?
N-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]propan-1-amine has a molecular weight of 193.33 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-propylcyclohexa-2,4-dien-1-yl)methyl]propan-1-amine is sourced from PubChem (CID 134855454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).