(2S,3E,5Z)-7-methylimino-N-propylhepta-3,5-dien-2-amine

C11H20N2 — CID 176715330

IUPAC(2S,3E,5Z)-7-methylimino-N-propylhepta-3,5-dien-2-amine
SMILESCCCN[C@@H](C)/C=C/C=C\C=N\C
InChIInChI=1S/C11H20N2/c1-4-9-13-11(2)8-6-5-7-10-12-3/h5-8,10-11,13H,4,9H2,1-3H3/b7-5-,8-6+,12-10+/t11-/m0/s1
InChIKeyKOWQFLXSFYZNCR-FCWYFNCZSA-N
MW180.30 g/mol
LogP2.19
Rot. Bonds6

About (2S,3E,5Z)-7-methylimino-N-propylhepta-3,5-dien-2-amine

(2S,3E,5Z)-7-methylimino-N-propylhepta-3,5-dien-2-amine (PubChem CID 176715330) has the molecular formula C11H20N2 and a molecular weight of 180.30 g/mol. Its IUPAC name is (2S,3E,5Z)-7-methylimino-N-propylhepta-3,5-dien-2-amine.

Molecular Properties

Compound Name(2S,3E,5Z)-7-methylimino-N-propylhepta-3,5-dien-2-amine
PubChem CID176715330
Molecular FormulaC11H20N2
Molecular Weight180.30 g/mol
Exact Mass180.16
IUPAC Name(2S,3E,5Z)-7-methylimino-N-propylhepta-3,5-dien-2-amine
SMILESCCCN[C@@H](C)/C=C/C=C\C=N\C
InChIInChI=1S/C11H20N2/c1-4-9-13-11(2)8-6-5-7-10-12-3/h5-8,10-11,13H,4,9H2,1-3H3/b7-5-,8-6+,12-10+/t11-/m0/s1
InChIKeyKOWQFLXSFYZNCR-FCWYFNCZSA-N
XLogP2.19
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3E,5Z)-7-methylimino-N-propylhepta-3,5-dien-2-amine?
The IUPAC name of (2S,3E,5Z)-7-methylimino-N-propylhepta-3,5-dien-2-amine (CID 176715330) is (2S,3E,5Z)-7-methylimino-N-propylhepta-3,5-dien-2-amine.
What is the SMILES notation for (2S,3E,5Z)-7-methylimino-N-propylhepta-3,5-dien-2-amine?
The canonical SMILES for (2S,3E,5Z)-7-methylimino-N-propylhepta-3,5-dien-2-amine is CCCN[C@@H](C)/C=C/C=C\C=N\C.
What is the InChIKey of (2S,3E,5Z)-7-methylimino-N-propylhepta-3,5-dien-2-amine?
The InChIKey is KOWQFLXSFYZNCR-FCWYFNCZSA-N. The full InChI is InChI=1S/C11H20N2/c1-4-9-13-11(2)8-6-5-7-10-12-3/h5-8,10-11,13H,4,9H2,1-3H3/b7-5-,8-6+,12-10+/t11-/m0/s1.
What are the key properties of (2S,3E,5Z)-7-methylimino-N-propylhepta-3,5-dien-2-amine?
(2S,3E,5Z)-7-methylimino-N-propylhepta-3,5-dien-2-amine has a molecular weight of 180.30 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E,5Z)-7-methylimino-N-propylhepta-3,5-dien-2-amine is sourced from PubChem (CID 176715330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).