2,8-diamino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide

C17H38N4O — CID 58264355

IUPAC2,8-diamino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide
SMILESCCC(C)(CC)NCNC(=O)C(C)(N)CCCCCC(C)N
InChIInChI=1S/C17H38N4O/c1-6-16(4,7-2)21-13-20-15(22)17(5,19)12-10-8-9-11-14(3)18/h14,21H,6-13,18-19H2,1-5H3,(H,20,22)
InChIKeyVATJPDXJDIZPLZ-UHFFFAOYSA-N
MW314.52 g/mol
LogP2.24
Rot. Bonds12

About 2,8-diamino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide

2,8-diamino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide (PubChem CID 58264355) has the molecular formula C17H38N4O and a molecular weight of 314.52 g/mol. Its IUPAC name is 2,8-diamino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide.

Molecular Properties

Compound Name2,8-diamino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide
PubChem CID58264355
Molecular FormulaC17H38N4O
Molecular Weight314.52 g/mol
Exact Mass314.30
IUPAC Name2,8-diamino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide
SMILESCCC(C)(CC)NCNC(=O)C(C)(N)CCCCCC(C)N
InChIInChI=1S/C17H38N4O/c1-6-16(4,7-2)21-13-20-15(22)17(5,19)12-10-8-9-11-14(3)18/h14,21H,6-13,18-19H2,1-5H3,(H,20,22)
InChIKeyVATJPDXJDIZPLZ-UHFFFAOYSA-N
XLogP2.24
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(Cycloundecylcarbonyl)-3-cycloundecylurea
CID 129807549
1-[[2-(Dimethylamino)ethyl-methylamino]methyl]-7,7-dimethyl-3-(methylamino)azepan-2-one
CID 20798949
(2S)-2,6-diamino-N-[2-(9-octyloctadecan-9-ylamino)ethyl]hexanamide
CID 22885302
[(2,8-Diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium
CID 58264354
2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide
CID 58264356
5-Methyl-3-[(nonan-2-ylamino)methyl]-5-nonylimidazolidine-2,4-dione
CID 70594895
(6R)-N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-6-[(4S,5R)-5-ethyl-2-oxoimidazolidin-4-yl]heptanamide
CID 70990408
(2S)-2,6-diamino-N-[2-(decylamino)-2-octyldecyl]hexanamide
CID 88172901
2-(1-Aminoethylamino)-2-ethyloctadecanamide
CID 88483821
N-[(5S)-5-amino-6-[[4-(3-aminopropylamino)butylamino]methylamino]-6-oxohexyl]octanamide
CID 89226566
N-[4-[[amino(methylamino)methyl]amino]-1-(hexadecylamino)-1-oxobutan-2-yl]-10-methyloctadecanamide
CID 123400974
[(2,8-Diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride
CID 123529732

Frequently Asked Questions

What is the IUPAC name of 2,8-diamino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide?
The IUPAC name of 2,8-diamino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide (CID 58264355) is 2,8-diamino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide.
What is the SMILES notation for 2,8-diamino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide?
The canonical SMILES for 2,8-diamino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide is CCC(C)(CC)NCNC(=O)C(C)(N)CCCCCC(C)N.
What is the InChIKey of 2,8-diamino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide?
The InChIKey is VATJPDXJDIZPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N4O/c1-6-16(4,7-2)21-13-20-15(22)17(5,19)12-10-8-9-11-14(3)18/h14,21H,6-13,18-19H2,1-5H3,(H,20,22).
What are the key properties of 2,8-diamino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide?
2,8-diamino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide has a molecular weight of 314.52 g/mol, XLogP of 2.24, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diamino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide is sourced from PubChem (CID 58264355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).