4-methyl-1-N-[(4E)-4-propylhepta-4,6-dienyl]pentane-1,2-diamine

C16H32N2 — CID 88544423

IUPAC4-methyl-1-N-[(4E)-4-propylhepta-4,6-dienyl]pentane-1,2-diamine
SMILESC=C/C=C(\CCC)CCCNCC(N)CC(C)C
InChIInChI=1S/C16H32N2/c1-5-8-15(9-6-2)10-7-11-18-13-16(17)12-14(3)4/h5,8,14,16,18H,1,6-7,9-13,17H2,2-4H3/b15-8+
InChIKeyZXHJUYHSWZIQCC-OVCLIPMQSA-N
MW252.45 g/mol
LogP3.64
Rot. Bonds11

About 4-methyl-1-N-[(4E)-4-propylhepta-4,6-dienyl]pentane-1,2-diamine

4-methyl-1-N-[(4E)-4-propylhepta-4,6-dienyl]pentane-1,2-diamine (PubChem CID 88544423) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 4-methyl-1-N-[(4E)-4-propylhepta-4,6-dienyl]pentane-1,2-diamine.

Molecular Properties

Compound Name4-methyl-1-N-[(4E)-4-propylhepta-4,6-dienyl]pentane-1,2-diamine
PubChem CID88544423
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Name4-methyl-1-N-[(4E)-4-propylhepta-4,6-dienyl]pentane-1,2-diamine
SMILESC=C/C=C(\CCC)CCCNCC(N)CC(C)C
InChIInChI=1S/C16H32N2/c1-5-8-15(9-6-2)10-7-11-18-13-16(17)12-14(3)4/h5,8,14,16,18H,1,6-7,9-13,17H2,2-4H3/b15-8+
InChIKeyZXHJUYHSWZIQCC-OVCLIPMQSA-N
XLogP3.64
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N-[(4E)-4-propylhepta-4,6-dienyl]pentane-1,2-diamine?
The IUPAC name of 4-methyl-1-N-[(4E)-4-propylhepta-4,6-dienyl]pentane-1,2-diamine (CID 88544423) is 4-methyl-1-N-[(4E)-4-propylhepta-4,6-dienyl]pentane-1,2-diamine.
What is the SMILES notation for 4-methyl-1-N-[(4E)-4-propylhepta-4,6-dienyl]pentane-1,2-diamine?
The canonical SMILES for 4-methyl-1-N-[(4E)-4-propylhepta-4,6-dienyl]pentane-1,2-diamine is C=C/C=C(\CCC)CCCNCC(N)CC(C)C.
What is the InChIKey of 4-methyl-1-N-[(4E)-4-propylhepta-4,6-dienyl]pentane-1,2-diamine?
The InChIKey is ZXHJUYHSWZIQCC-OVCLIPMQSA-N. The full InChI is InChI=1S/C16H32N2/c1-5-8-15(9-6-2)10-7-11-18-13-16(17)12-14(3)4/h5,8,14,16,18H,1,6-7,9-13,17H2,2-4H3/b15-8+.
What are the key properties of 4-methyl-1-N-[(4E)-4-propylhepta-4,6-dienyl]pentane-1,2-diamine?
4-methyl-1-N-[(4E)-4-propylhepta-4,6-dienyl]pentane-1,2-diamine has a molecular weight of 252.45 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-[(4E)-4-propylhepta-4,6-dienyl]pentane-1,2-diamine is sourced from PubChem (CID 88544423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).