1-N-(1-aminoethenyl)-4-N-(2,3-dimethylbut-3-en-2-yl)pentane-1,4-diamine

C13H27N3 — CID 142548250

IUPAC1-N-(1-aminoethenyl)-4-N-(2,3-dimethylbut-3-en-2-yl)pentane-1,4-diamine
SMILESC=C(N)NCCCC(C)NC(C)(C)C(=C)C
InChIInChI=1S/C13H27N3/c1-10(2)13(5,6)16-11(3)8-7-9-15-12(4)14/h11,15-16H,1,4,7-9,14H2,2-3,5-6H3
InChIKeyOBNORAQTVRXTOR-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.12
Rot. Bonds8

About 1-N-(1-aminoethenyl)-4-N-(2,3-dimethylbut-3-en-2-yl)pentane-1,4-diamine

1-N-(1-aminoethenyl)-4-N-(2,3-dimethylbut-3-en-2-yl)pentane-1,4-diamine (PubChem CID 142548250) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 1-N-(1-aminoethenyl)-4-N-(2,3-dimethylbut-3-en-2-yl)pentane-1,4-diamine.

Molecular Properties

Compound Name1-N-(1-aminoethenyl)-4-N-(2,3-dimethylbut-3-en-2-yl)pentane-1,4-diamine
PubChem CID142548250
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name1-N-(1-aminoethenyl)-4-N-(2,3-dimethylbut-3-en-2-yl)pentane-1,4-diamine
SMILESC=C(N)NCCCC(C)NC(C)(C)C(=C)C
InChIInChI=1S/C13H27N3/c1-10(2)13(5,6)16-11(3)8-7-9-15-12(4)14/h11,15-16H,1,4,7-9,14H2,2-3,5-6H3
InChIKeyOBNORAQTVRXTOR-UHFFFAOYSA-N
XLogP2.12
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(1-aminoethenylamino)-2-propan-2-ylhexanoic acid
CID 162021544
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide
CID 118649982
(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(1-aminoethenylamino)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide
CID 118649984
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide
CID 118649948
N-[(3S)-6-(1-aminoethenylamino)-2-oxohexan-3-yl]-methylboronamidic acid;ethanol
CID 91037943
(2S)-2-amino-N-[(2R)-5-(carbamoylamino)pentan-2-yl]-3-methylbutanamide
CID 176948747
N-(2,3-dimethylbut-3-en-2-yl)-6,7,9-trimethyldec-9-en-3-amine
CID 146312766
2-methylpropane;prop-1-en-2-amine
CID 174893746
4,5,6-trimethyl-N-prop-1-en-2-ylheptan-1-amine
CID 139504017
1-N-but-1-en-2-yl-6-methyl-5-methylideneheptane-1,4-diamine
CID 170024058
N-[(2S)-5-(1-aminoethenylamino)-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide
CID 118650021
N-(3,3-dimethylbut-1-en-2-yl)-8-methylnonan-1-amine
CID 166800769

Frequently Asked Questions

What is the IUPAC name of 1-N-(1-aminoethenyl)-4-N-(2,3-dimethylbut-3-en-2-yl)pentane-1,4-diamine?
The IUPAC name of 1-N-(1-aminoethenyl)-4-N-(2,3-dimethylbut-3-en-2-yl)pentane-1,4-diamine (CID 142548250) is 1-N-(1-aminoethenyl)-4-N-(2,3-dimethylbut-3-en-2-yl)pentane-1,4-diamine.
What is the SMILES notation for 1-N-(1-aminoethenyl)-4-N-(2,3-dimethylbut-3-en-2-yl)pentane-1,4-diamine?
The canonical SMILES for 1-N-(1-aminoethenyl)-4-N-(2,3-dimethylbut-3-en-2-yl)pentane-1,4-diamine is C=C(N)NCCCC(C)NC(C)(C)C(=C)C.
What is the InChIKey of 1-N-(1-aminoethenyl)-4-N-(2,3-dimethylbut-3-en-2-yl)pentane-1,4-diamine?
The InChIKey is OBNORAQTVRXTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-10(2)13(5,6)16-11(3)8-7-9-15-12(4)14/h11,15-16H,1,4,7-9,14H2,2-3,5-6H3.
What are the key properties of 1-N-(1-aminoethenyl)-4-N-(2,3-dimethylbut-3-en-2-yl)pentane-1,4-diamine?
1-N-(1-aminoethenyl)-4-N-(2,3-dimethylbut-3-en-2-yl)pentane-1,4-diamine has a molecular weight of 225.38 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-aminoethenyl)-4-N-(2,3-dimethylbut-3-en-2-yl)pentane-1,4-diamine is sourced from PubChem (CID 142548250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).