N'-[(3Z)-5-iminohexa-1,3-dien-2-yl]-N-propylethane-1,2-diamine

C11H21N3 — CID 118146500

IUPACN'-[(3Z)-5-iminohexa-1,3-dien-2-yl]-N-propylethane-1,2-diamine
SMILES[H]/N=C(C)/C=C\C(=C)NCCNCCC
InChIInChI=1S/C11H21N3/c1-4-7-13-8-9-14-11(3)6-5-10(2)12/h5-6,12-14H,3-4,7-9H2,1-2H3/b6-5-,12-10+
InChIKeyMROBKWSBEDTOQK-UDMPHVCXSA-N
MW195.31 g/mol
LogP1.69
Rot. Bonds8

About N'-[(3Z)-5-iminohexa-1,3-dien-2-yl]-N-propylethane-1,2-diamine

N'-[(3Z)-5-iminohexa-1,3-dien-2-yl]-N-propylethane-1,2-diamine (PubChem CID 118146500) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is N'-[(3Z)-5-iminohexa-1,3-dien-2-yl]-N-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3Z)-5-iminohexa-1,3-dien-2-yl]-N-propylethane-1,2-diamine
PubChem CID118146500
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC NameN'-[(3Z)-5-iminohexa-1,3-dien-2-yl]-N-propylethane-1,2-diamine
SMILES[H]/N=C(C)/C=C\C(=C)NCCNCCC
InChIInChI=1S/C11H21N3/c1-4-7-13-8-9-14-11(3)6-5-10(2)12/h5-6,12-14H,3-4,7-9H2,1-2H3/b6-5-,12-10+
InChIKeyMROBKWSBEDTOQK-UDMPHVCXSA-N
XLogP1.69
TPSA47.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N'-[(3Z)-5-iminohexa-1,3-dien-2-yl]-N-propylethane-1,2-diamine?
The IUPAC name of N'-[(3Z)-5-iminohexa-1,3-dien-2-yl]-N-propylethane-1,2-diamine (CID 118146500) is N'-[(3Z)-5-iminohexa-1,3-dien-2-yl]-N-propylethane-1,2-diamine.
What is the SMILES notation for N'-[(3Z)-5-iminohexa-1,3-dien-2-yl]-N-propylethane-1,2-diamine?
The canonical SMILES for N'-[(3Z)-5-iminohexa-1,3-dien-2-yl]-N-propylethane-1,2-diamine is [H]/N=C(C)/C=C\C(=C)NCCNCCC.
What is the InChIKey of N'-[(3Z)-5-iminohexa-1,3-dien-2-yl]-N-propylethane-1,2-diamine?
The InChIKey is MROBKWSBEDTOQK-UDMPHVCXSA-N. The full InChI is InChI=1S/C11H21N3/c1-4-7-13-8-9-14-11(3)6-5-10(2)12/h5-6,12-14H,3-4,7-9H2,1-2H3/b6-5-,12-10+.
What are the key properties of N'-[(3Z)-5-iminohexa-1,3-dien-2-yl]-N-propylethane-1,2-diamine?
N'-[(3Z)-5-iminohexa-1,3-dien-2-yl]-N-propylethane-1,2-diamine has a molecular weight of 195.31 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3Z)-5-iminohexa-1,3-dien-2-yl]-N-propylethane-1,2-diamine is sourced from PubChem (CID 118146500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).