N'-[(3E)-4-(butan-2-ylideneamino)-3-methylbuta-1,3-dien-2-yl]ethane-1,2-diamine

C11H21N3 — CID 143280665

IUPACN'-[(3E)-4-(butan-2-ylideneamino)-3-methylbuta-1,3-dien-2-yl]ethane-1,2-diamine
SMILESC=C(NCCN)/C(C)=C/N=C(\C)CC
InChIInChI=1S/C11H21N3/c1-5-10(3)14-8-9(2)11(4)13-7-6-12/h8,13H,4-7,12H2,1-3H3/b9-8+,14-10+
InChIKeyKIHXHHQBRFUCMA-ANVLWLQNSA-N
MW195.31 g/mol
LogP1.82
Rot. Bonds6

About N'-[(3E)-4-(butan-2-ylideneamino)-3-methylbuta-1,3-dien-2-yl]ethane-1,2-diamine

N'-[(3E)-4-(butan-2-ylideneamino)-3-methylbuta-1,3-dien-2-yl]ethane-1,2-diamine (PubChem CID 143280665) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is N'-[(3E)-4-(butan-2-ylideneamino)-3-methylbuta-1,3-dien-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3E)-4-(butan-2-ylideneamino)-3-methylbuta-1,3-dien-2-yl]ethane-1,2-diamine
PubChem CID143280665
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC NameN'-[(3E)-4-(butan-2-ylideneamino)-3-methylbuta-1,3-dien-2-yl]ethane-1,2-diamine
SMILESC=C(NCCN)/C(C)=C/N=C(\C)CC
InChIInChI=1S/C11H21N3/c1-5-10(3)14-8-9(2)11(4)13-7-6-12/h8,13H,4-7,12H2,1-3H3/b9-8+,14-10+
InChIKeyKIHXHHQBRFUCMA-ANVLWLQNSA-N
XLogP1.82
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N'-[(3E)-4-(butan-2-ylideneamino)-3-methylbuta-1,3-dien-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-[(3E)-4-(butan-2-ylideneamino)-3-methylbuta-1,3-dien-2-yl]ethane-1,2-diamine (CID 143280665) is N'-[(3E)-4-(butan-2-ylideneamino)-3-methylbuta-1,3-dien-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(3E)-4-(butan-2-ylideneamino)-3-methylbuta-1,3-dien-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[(3E)-4-(butan-2-ylideneamino)-3-methylbuta-1,3-dien-2-yl]ethane-1,2-diamine is C=C(NCCN)/C(C)=C/N=C(\C)CC.
What is the InChIKey of N'-[(3E)-4-(butan-2-ylideneamino)-3-methylbuta-1,3-dien-2-yl]ethane-1,2-diamine?
The InChIKey is KIHXHHQBRFUCMA-ANVLWLQNSA-N. The full InChI is InChI=1S/C11H21N3/c1-5-10(3)14-8-9(2)11(4)13-7-6-12/h8,13H,4-7,12H2,1-3H3/b9-8+,14-10+.
What are the key properties of N'-[(3E)-4-(butan-2-ylideneamino)-3-methylbuta-1,3-dien-2-yl]ethane-1,2-diamine?
N'-[(3E)-4-(butan-2-ylideneamino)-3-methylbuta-1,3-dien-2-yl]ethane-1,2-diamine has a molecular weight of 195.31 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E)-4-(butan-2-ylideneamino)-3-methylbuta-1,3-dien-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 143280665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).