N'-benzyl-N-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]ethyl]ethane-1,2-diamine

C19H29N3 — CID 88931064

IUPACN'-benzyl-N-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]ethyl]ethane-1,2-diamine
SMILESC=C/C=C(\C=C/C)CNCCNCCNCc1ccccc1
InChIInChI=1S/C19H29N3/c1-3-8-18(9-4-2)16-21-14-12-20-13-15-22-17-19-10-6-5-7-11-19/h3-11,20-22H,1,12-17H2,2H3/b9-4-,18-8+
InChIKeyLMXSXPFQUGZLRF-ZFHQFQHJSA-N
MW299.46 g/mol
LogP2.64
Rot. Bonds12

About N'-benzyl-N-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]ethyl]ethane-1,2-diamine

N'-benzyl-N-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]ethyl]ethane-1,2-diamine (PubChem CID 88931064) has the molecular formula C19H29N3 and a molecular weight of 299.46 g/mol. Its IUPAC name is N'-benzyl-N-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-benzyl-N-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]ethyl]ethane-1,2-diamine
PubChem CID88931064
Molecular FormulaC19H29N3
Molecular Weight299.46 g/mol
Exact Mass299.24
IUPAC NameN'-benzyl-N-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]ethyl]ethane-1,2-diamine
SMILESC=C/C=C(\C=C/C)CNCCNCCNCc1ccccc1
InChIInChI=1S/C19H29N3/c1-3-8-18(9-4-2)16-21-14-12-20-13-15-22-17-19-10-6-5-7-11-19/h3-11,20-22H,1,12-17H2,2H3/b9-4-,18-8+
InChIKeyLMXSXPFQUGZLRF-ZFHQFQHJSA-N
XLogP2.64
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-benzyl-N-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]ethyl]ethane-1,2-diamine with MolForge

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Related Compounds

ethane;N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N'-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]ethane-1,2-diamine
CID 144617318
(2E)-2-ethenyl-N-ethylpenta-2,4-dien-1-amine;ethylbenzene
CID 164925034
2-(benzylamino)acetic acid;formic acid;(3Z)-3-methylhexa-1,3,5-triene
CID 162685353
ethane;[(2Z)-2-ethenylpenta-2,4-dienyl]benzene;(2Z,4Z)-hexa-2,4-diene
CID 145283971
ethane;[(2Z)-2-ethenylpenta-2,4-dienyl]benzene
CID 142233164
N'-benzyl-N-(2-propoxyethyl)ethane-1,2-diamine
CID 131209291
N-benzyl-2-pent-4-enoxyethanamine
CID 79114606
N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
CID 72715173
N-benzyl-N'-ethenyl-N'-(2-methylprop-1-enyl)ethane-1,2-diamine
CID 89343880
(E)-6-(benzylamino)hex-3-en-2-one
CID 14810114
(E)-N-benzyl-4-ethylhex-4-en-1-amine
CID 25129055
(Z)-3-ethenyl-N-(2-phenylethyl)pent-3-en-1-amine
CID 137380998

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-benzyl-N-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]ethyl]ethane-1,2-diamine (CID 88931064) is N'-benzyl-N-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-benzyl-N-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-benzyl-N-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]ethyl]ethane-1,2-diamine is C=C/C=C(\C=C/C)CNCCNCCNCc1ccccc1.
What is the InChIKey of N'-benzyl-N-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]ethyl]ethane-1,2-diamine?
The InChIKey is LMXSXPFQUGZLRF-ZFHQFQHJSA-N. The full InChI is InChI=1S/C19H29N3/c1-3-8-18(9-4-2)16-21-14-12-20-13-15-22-17-19-10-6-5-7-11-19/h3-11,20-22H,1,12-17H2,2H3/b9-4-,18-8+.
What are the key properties of N'-benzyl-N-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]ethyl]ethane-1,2-diamine?
N'-benzyl-N-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]ethyl]ethane-1,2-diamine has a molecular weight of 299.46 g/mol, XLogP of 2.64, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 88931064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).