N-(2-methylhept-1-en-3-yl)-2-(3-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)propan-1-imine

C20H31N — CID 91161503

IUPACN-(2-methylhept-1-en-3-yl)-2-(3-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)propan-1-imine
SMILESC=C(C)C1=CCCC(C(C)/C=N/C(CCCC)C(=C)C)=C1
InChIInChI=1S/C20H31N/c1-7-8-12-20(16(4)5)21-14-17(6)19-11-9-10-18(13-19)15(2)3/h10,13-14,17,20H,2,4,7-9,11-12H2,1,3,5-6H3/b21-14+
InChIKeyPGZAXCBTNNXGOG-KGENOOAVSA-N
MW285.48 g/mol
LogP6.05
Rot. Bonds8

About N-(2-methylhept-1-en-3-yl)-2-(3-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)propan-1-imine

N-(2-methylhept-1-en-3-yl)-2-(3-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)propan-1-imine (PubChem CID 91161503) has the molecular formula C20H31N and a molecular weight of 285.48 g/mol. Its IUPAC name is N-(2-methylhept-1-en-3-yl)-2-(3-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)propan-1-imine.

Molecular Properties

Compound NameN-(2-methylhept-1-en-3-yl)-2-(3-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)propan-1-imine
PubChem CID91161503
Molecular FormulaC20H31N
Molecular Weight285.48 g/mol
Exact Mass285.25
IUPAC NameN-(2-methylhept-1-en-3-yl)-2-(3-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)propan-1-imine
SMILESC=C(C)C1=CCCC(C(C)/C=N/C(CCCC)C(=C)C)=C1
InChIInChI=1S/C20H31N/c1-7-8-12-20(16(4)5)21-14-17(6)19-11-9-10-18(13-19)15(2)3/h10,13-14,17,20H,2,4,7-9,11-12H2,1,3,5-6H3/b21-14+
InChIKeyPGZAXCBTNNXGOG-KGENOOAVSA-N
XLogP6.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.48
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(2-fluoro-5-prop-2-enylcyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2-[(Z)-2-methylpent-1-enyl]-2,3-dihydropyridine
CID 134299385
N-ethyl-2-[4-fluoro-2,6-di(propan-2-yl)cyclohexa-1,5-dien-1-yl]propan-1-imine
CID 169687567
(3S)-N-cyclohexyl-3,7-dimethyloct-6-en-1-imine
CID 13509326
N-cyclohexyl-1-(4,6-dimethylcyclohex-3-en-1-yl)methanimine
CID 23391680
4,5,5a,9a-tetrahydro-3H-1-benzazepine
CID 54378898
3,5-Diethyl-2-propyl-2,5-dihydropyridine
CID 57118688
4,4a,5,9a-tetrahydro-3H-cyclohepta[b]pyridine
CID 90043014
4,4a,9,9a-tetrahydro-3H-cyclohepta[b]pyridine
CID 90900792
5-Ethyl-2-heptan-4-yl-2,3-dihydropyridine
CID 90902116
3,5-Diethyl-2-propyl-2,3-dihydropyridine
CID 91005853
2-[5-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)hex-5-enyl]-2H-azirine
CID 91307077
5-Methyl-7-azabicyclo[4.2.0]octa-4,7-diene
CID 91454334

Frequently Asked Questions

What is the IUPAC name of N-(2-methylhept-1-en-3-yl)-2-(3-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)propan-1-imine?
The IUPAC name of N-(2-methylhept-1-en-3-yl)-2-(3-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)propan-1-imine (CID 91161503) is N-(2-methylhept-1-en-3-yl)-2-(3-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)propan-1-imine.
What is the SMILES notation for N-(2-methylhept-1-en-3-yl)-2-(3-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)propan-1-imine?
The canonical SMILES for N-(2-methylhept-1-en-3-yl)-2-(3-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)propan-1-imine is C=C(C)C1=CCCC(C(C)/C=N/C(CCCC)C(=C)C)=C1.
What is the InChIKey of N-(2-methylhept-1-en-3-yl)-2-(3-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)propan-1-imine?
The InChIKey is PGZAXCBTNNXGOG-KGENOOAVSA-N. The full InChI is InChI=1S/C20H31N/c1-7-8-12-20(16(4)5)21-14-17(6)19-11-9-10-18(13-19)15(2)3/h10,13-14,17,20H,2,4,7-9,11-12H2,1,3,5-6H3/b21-14+.
What are the key properties of N-(2-methylhept-1-en-3-yl)-2-(3-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)propan-1-imine?
N-(2-methylhept-1-en-3-yl)-2-(3-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)propan-1-imine has a molecular weight of 285.48 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylhept-1-en-3-yl)-2-(3-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)propan-1-imine is sourced from PubChem (CID 91161503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).