N'-[2-[ethyl-[(2E,4Z)-hepta-2,4-dien-2-yl]amino]ethyl]pentane-1,5-diamine

C16H33N3 — CID 89209331

IUPACN'-[2-[ethyl-[(2E,4Z)-hepta-2,4-dien-2-yl]amino]ethyl]pentane-1,5-diamine
SMILESCC/C=C\C=C(/C)N(CC)CCNCCCCCN
InChIInChI=1S/C16H33N3/c1-4-6-8-11-16(3)19(5-2)15-14-18-13-10-7-9-12-17/h6,8,11,18H,4-5,7,9-10,12-15,17H2,1-3H3/b8-6-,16-11+
InChIKeyXVNNPDBZPKCIJA-GEVRQCGLSA-N
MW267.46 g/mol
LogP2.90
Rot. Bonds12

About N'-[2-[ethyl-[(2E,4Z)-hepta-2,4-dien-2-yl]amino]ethyl]pentane-1,5-diamine

N'-[2-[ethyl-[(2E,4Z)-hepta-2,4-dien-2-yl]amino]ethyl]pentane-1,5-diamine (PubChem CID 89209331) has the molecular formula C16H33N3 and a molecular weight of 267.46 g/mol. Its IUPAC name is N'-[2-[ethyl-[(2E,4Z)-hepta-2,4-dien-2-yl]amino]ethyl]pentane-1,5-diamine.

Molecular Properties

Compound NameN'-[2-[ethyl-[(2E,4Z)-hepta-2,4-dien-2-yl]amino]ethyl]pentane-1,5-diamine
PubChem CID89209331
Molecular FormulaC16H33N3
Molecular Weight267.46 g/mol
Exact Mass267.27
IUPAC NameN'-[2-[ethyl-[(2E,4Z)-hepta-2,4-dien-2-yl]amino]ethyl]pentane-1,5-diamine
SMILESCC/C=C\C=C(/C)N(CC)CCNCCCCCN
InChIInChI=1S/C16H33N3/c1-4-6-8-11-16(3)19(5-2)15-14-18-13-10-7-9-12-17/h6,8,11,18H,4-5,7,9-10,12-15,17H2,1-3H3/b8-6-,16-11+
InChIKeyXVNNPDBZPKCIJA-GEVRQCGLSA-N
XLogP2.90
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N'-[2-[ethyl-[(2E,4Z)-hepta-2,4-dien-2-yl]amino]ethyl]pentane-1,5-diamine?
The IUPAC name of N'-[2-[ethyl-[(2E,4Z)-hepta-2,4-dien-2-yl]amino]ethyl]pentane-1,5-diamine (CID 89209331) is N'-[2-[ethyl-[(2E,4Z)-hepta-2,4-dien-2-yl]amino]ethyl]pentane-1,5-diamine.
What is the SMILES notation for N'-[2-[ethyl-[(2E,4Z)-hepta-2,4-dien-2-yl]amino]ethyl]pentane-1,5-diamine?
The canonical SMILES for N'-[2-[ethyl-[(2E,4Z)-hepta-2,4-dien-2-yl]amino]ethyl]pentane-1,5-diamine is CC/C=C\C=C(/C)N(CC)CCNCCCCCN.
What is the InChIKey of N'-[2-[ethyl-[(2E,4Z)-hepta-2,4-dien-2-yl]amino]ethyl]pentane-1,5-diamine?
The InChIKey is XVNNPDBZPKCIJA-GEVRQCGLSA-N. The full InChI is InChI=1S/C16H33N3/c1-4-6-8-11-16(3)19(5-2)15-14-18-13-10-7-9-12-17/h6,8,11,18H,4-5,7,9-10,12-15,17H2,1-3H3/b8-6-,16-11+.
What are the key properties of N'-[2-[ethyl-[(2E,4Z)-hepta-2,4-dien-2-yl]amino]ethyl]pentane-1,5-diamine?
N'-[2-[ethyl-[(2E,4Z)-hepta-2,4-dien-2-yl]amino]ethyl]pentane-1,5-diamine has a molecular weight of 267.46 g/mol, XLogP of 2.90, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[ethyl-[(2E,4Z)-hepta-2,4-dien-2-yl]amino]ethyl]pentane-1,5-diamine is sourced from PubChem (CID 89209331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).