N-[(E)-heptadec-2-en-2-yl]butan-2-imine

C21H41N — CID 123729576

IUPACN-[(E)-heptadec-2-en-2-yl]butan-2-imine
SMILESCCCCCCCCCCCCCC/C=C(C)/N=C(\C)CC
InChIInChI=1S/C21H41N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(4)22-20(3)6-2/h19H,5-18H2,1-4H3/b21-19+,22-20+
InChIKeyFLZBALZSAKCMBI-FLFKKZLDSA-N
MW307.57 g/mol
LogP7.85
Rot. Bonds15

About N-[(E)-heptadec-2-en-2-yl]butan-2-imine

N-[(E)-heptadec-2-en-2-yl]butan-2-imine (PubChem CID 123729576) has the molecular formula C21H41N and a molecular weight of 307.57 g/mol. Its IUPAC name is N-[(E)-heptadec-2-en-2-yl]butan-2-imine.

Molecular Properties

Compound NameN-[(E)-heptadec-2-en-2-yl]butan-2-imine
PubChem CID123729576
Molecular FormulaC21H41N
Molecular Weight307.57 g/mol
Exact Mass307.32
IUPAC NameN-[(E)-heptadec-2-en-2-yl]butan-2-imine
SMILESCCCCCCCCCCCCCC/C=C(C)/N=C(\C)CC
InChIInChI=1S/C21H41N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(4)22-20(3)6-2/h19H,5-18H2,1-4H3/b21-19+,22-20+
InChIKeyFLZBALZSAKCMBI-FLFKKZLDSA-N
XLogP7.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.57
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 118281597
N-[(Z)-oct-2-en-2-yl]propan-2-imine
CID 123341001
N-[(E)-heptadec-2-en-2-yl]ethanimine
CID 123561688
N-pent-2-en-2-ylpentan-2-imine
CID 123691155
2,6-Dimethyl-5-(2-methylpent-2-enyl)-3,4-dihydropyridine
CID 123697183
N-(cycloocten-1-yl)cyclooctanimine
CID 123804858
N-[(Z)-pent-2-en-3-yl]hexan-2-imine
CID 130434986
N-[(Z)-pent-2-en-2-yl]oct-7-en-3-imine
CID 132240122
N-[(3E,5Z)-5,7-dimethylocta-3,5-dien-4-yl]-6-methylideneoctan-2-imine
CID 134569900
N-[(Z)-but-2-en-2-yl]-1-(5-methyl-6-propylcyclohexa-1,5-dien-1-yl)propan-1-imine
CID 139353276

Frequently Asked Questions

What is the IUPAC name of N-[(E)-heptadec-2-en-2-yl]butan-2-imine?
The IUPAC name of N-[(E)-heptadec-2-en-2-yl]butan-2-imine (CID 123729576) is N-[(E)-heptadec-2-en-2-yl]butan-2-imine.
What is the SMILES notation for N-[(E)-heptadec-2-en-2-yl]butan-2-imine?
The canonical SMILES for N-[(E)-heptadec-2-en-2-yl]butan-2-imine is CCCCCCCCCCCCCC/C=C(C)/N=C(\C)CC.
What is the InChIKey of N-[(E)-heptadec-2-en-2-yl]butan-2-imine?
The InChIKey is FLZBALZSAKCMBI-FLFKKZLDSA-N. The full InChI is InChI=1S/C21H41N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21(4)22-20(3)6-2/h19H,5-18H2,1-4H3/b21-19+,22-20+.
What are the key properties of N-[(E)-heptadec-2-en-2-yl]butan-2-imine?
N-[(E)-heptadec-2-en-2-yl]butan-2-imine has a molecular weight of 307.57 g/mol, XLogP of 7.85, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-heptadec-2-en-2-yl]butan-2-imine is sourced from PubChem (CID 123729576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).