N-ethyl-N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]heptan-2-amine

C19H35N — CID 70230155

IUPACN-ethyl-N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]heptan-2-amine
SMILESCCCCCC(C)N(CC)CCCC1C=CC(C)=CC1
InChIInChI=1S/C19H35N/c1-5-7-8-10-18(4)20(6-2)16-9-11-19-14-12-17(3)13-15-19/h12-14,18-19H,5-11,15-16H2,1-4H3
InChIKeyCHXYBSWKONTPMY-UHFFFAOYSA-N
MW277.50 g/mol
LogP5.58
Rot. Bonds10

About N-ethyl-N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]heptan-2-amine

N-ethyl-N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]heptan-2-amine (PubChem CID 70230155) has the molecular formula C19H35N and a molecular weight of 277.50 g/mol. Its IUPAC name is N-ethyl-N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]heptan-2-amine.

Molecular Properties

Compound NameN-ethyl-N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]heptan-2-amine
PubChem CID70230155
Molecular FormulaC19H35N
Molecular Weight277.50 g/mol
Exact Mass277.28
IUPAC NameN-ethyl-N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]heptan-2-amine
SMILESCCCCCC(C)N(CC)CCCC1C=CC(C)=CC1
InChIInChI=1S/C19H35N/c1-5-7-8-10-18(4)20(6-2)16-9-11-19-14-12-17(3)13-15-19/h12-14,18-19H,5-11,15-16H2,1-4H3
InChIKeyCHXYBSWKONTPMY-UHFFFAOYSA-N
XLogP5.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.50
LogP ≤ 55.58
H-Bond Donors ≤ 50
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-ethyl-N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]heptan-2-amine?
The IUPAC name of N-ethyl-N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]heptan-2-amine (CID 70230155) is N-ethyl-N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]heptan-2-amine.
What is the SMILES notation for N-ethyl-N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]heptan-2-amine?
The canonical SMILES for N-ethyl-N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]heptan-2-amine is CCCCCC(C)N(CC)CCCC1C=CC(C)=CC1.
What is the InChIKey of N-ethyl-N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]heptan-2-amine?
The InChIKey is CHXYBSWKONTPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N/c1-5-7-8-10-18(4)20(6-2)16-9-11-19-14-12-17(3)13-15-19/h12-14,18-19H,5-11,15-16H2,1-4H3.
What are the key properties of N-ethyl-N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]heptan-2-amine?
N-ethyl-N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]heptan-2-amine has a molecular weight of 277.50 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-(4-methylcyclohexa-2,4-dien-1-yl)propyl]heptan-2-amine is sourced from PubChem (CID 70230155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).