N'-(3-methylidenepenta-1,4-dien-2-yl)-N-propylmethanediamine

C10H18N2 — CID 137492519

IUPACN'-(3-methylidenepenta-1,4-dien-2-yl)-N-propylmethanediamine
SMILESC=CC(=C)C(=C)NCNCCC
InChIInChI=1S/C10H18N2/c1-5-7-11-8-12-10(4)9(3)6-2/h6,11-12H,2-5,7-8H2,1H3
InChIKeyRKJRABALRQOQHD-UHFFFAOYSA-N
MW166.27 g/mol
LogP1.79
Rot. Bonds7

About N'-(3-methylidenepenta-1,4-dien-2-yl)-N-propylmethanediamine

N'-(3-methylidenepenta-1,4-dien-2-yl)-N-propylmethanediamine (PubChem CID 137492519) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is N'-(3-methylidenepenta-1,4-dien-2-yl)-N-propylmethanediamine.

Molecular Properties

Compound NameN'-(3-methylidenepenta-1,4-dien-2-yl)-N-propylmethanediamine
PubChem CID137492519
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC NameN'-(3-methylidenepenta-1,4-dien-2-yl)-N-propylmethanediamine
SMILESC=CC(=C)C(=C)NCNCCC
InChIInChI=1S/C10H18N2/c1-5-7-11-8-12-10(4)9(3)6-2/h6,11-12H,2-5,7-8H2,1H3
InChIKeyRKJRABALRQOQHD-UHFFFAOYSA-N
XLogP1.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-methylidenepenta-1,4-dien-2-yl)-N-propylmethanediamine?
The IUPAC name of N'-(3-methylidenepenta-1,4-dien-2-yl)-N-propylmethanediamine (CID 137492519) is N'-(3-methylidenepenta-1,4-dien-2-yl)-N-propylmethanediamine.
What is the SMILES notation for N'-(3-methylidenepenta-1,4-dien-2-yl)-N-propylmethanediamine?
The canonical SMILES for N'-(3-methylidenepenta-1,4-dien-2-yl)-N-propylmethanediamine is C=CC(=C)C(=C)NCNCCC.
What is the InChIKey of N'-(3-methylidenepenta-1,4-dien-2-yl)-N-propylmethanediamine?
The InChIKey is RKJRABALRQOQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-5-7-11-8-12-10(4)9(3)6-2/h6,11-12H,2-5,7-8H2,1H3.
What are the key properties of N'-(3-methylidenepenta-1,4-dien-2-yl)-N-propylmethanediamine?
N'-(3-methylidenepenta-1,4-dien-2-yl)-N-propylmethanediamine has a molecular weight of 166.27 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylidenepenta-1,4-dien-2-yl)-N-propylmethanediamine is sourced from PubChem (CID 137492519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).