2-amino-N-octan-4-ylbutanediamide

C12H25N3O2 — CID 113288677

IUPAC2-amino-N-octan-4-ylbutanediamide
SMILESCCCCC(CCC)NC(=O)C(N)CC(N)=O
InChIInChI=1S/C12H25N3O2/c1-3-5-7-9(6-4-2)15-12(17)10(13)8-11(14)16/h9-10H,3-8,13H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyBDJMVXASWQDAIP-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.66
Rot. Bonds9

About 2-amino-N-octan-4-ylbutanediamide

2-amino-N-octan-4-ylbutanediamide (PubChem CID 113288677) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-amino-N-octan-4-ylbutanediamide.

Molecular Properties

Compound Name2-amino-N-octan-4-ylbutanediamide
PubChem CID113288677
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name2-amino-N-octan-4-ylbutanediamide
SMILESCCCCC(CCC)NC(=O)C(N)CC(N)=O
InChIInChI=1S/C12H25N3O2/c1-3-5-7-9(6-4-2)15-12(17)10(13)8-11(14)16/h9-10H,3-8,13H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyBDJMVXASWQDAIP-UHFFFAOYSA-N
XLogP0.66
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-octan-4-ylpentanamide
CID 103797903
(2R)-2-amino-N-octan-4-ylbutanamide
CID 104878219
2-amino-5-methoxy-N-octan-4-ylpentanamide
CID 114138350
(2S)-2-amino-N-octan-4-ylpropanamide;hydrochloride
CID 119342416
(2S)-2-amino-N-(1,3-dihydroxypropan-2-yl)hexanamide
CID 107145775
(2S)-2-amino-N-hexan-3-ylpentanamide
CID 107569552
4-amino-2-[[(2R)-2-aminopentanoyl]amino]-4-oxobutanoic acid
CID 103868880
(2S)-2-amino-N-(1-hydroxybutan-2-yl)hexanamide
CID 107143870
2-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103869500
3-[[(2S)-2-aminohexanoyl]amino]-5,5-dimethylhexanoic acid
CID 107146590
(2S)-2-amino-3-(4-hydroxyphenyl)-N-octan-4-ylpropanamide
CID 106025742
2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid
CID 106021991

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-octan-4-ylbutanediamide?
The IUPAC name of 2-amino-N-octan-4-ylbutanediamide (CID 113288677) is 2-amino-N-octan-4-ylbutanediamide.
What is the SMILES notation for 2-amino-N-octan-4-ylbutanediamide?
The canonical SMILES for 2-amino-N-octan-4-ylbutanediamide is CCCCC(CCC)NC(=O)C(N)CC(N)=O.
What is the InChIKey of 2-amino-N-octan-4-ylbutanediamide?
The InChIKey is BDJMVXASWQDAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-3-5-7-9(6-4-2)15-12(17)10(13)8-11(14)16/h9-10H,3-8,13H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of 2-amino-N-octan-4-ylbutanediamide?
2-amino-N-octan-4-ylbutanediamide has a molecular weight of 243.35 g/mol, XLogP of 0.66, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-octan-4-ylbutanediamide is sourced from PubChem (CID 113288677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).