2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide

C9H21N3O — CID 65229477

IUPAC2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide
SMILESCC(C)C(CN)C(=O)NCCCN
InChIInChI=1S/C9H21N3O/c1-7(2)8(6-11)9(13)12-5-3-4-10/h7-8H,3-6,10-11H2,1-2H3,(H,12,13)
InChIKeyODSMSHRBUPYRGG-UHFFFAOYSA-N
MW187.29 g/mol
LogP-0.32
Rot. Bonds6

About 2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide

2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide (PubChem CID 65229477) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide
PubChem CID65229477
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide
SMILESCC(C)C(CN)C(=O)NCCCN
InChIInChI=1S/C9H21N3O/c1-7(2)8(6-11)9(13)12-5-3-4-10/h7-8H,3-6,10-11H2,1-2H3,(H,12,13)
InChIKeyODSMSHRBUPYRGG-UHFFFAOYSA-N
XLogP-0.32
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(aminomethyl)-3-methylbutanoyl]amino]butanoic acid
CID 65227720
2-(aminomethyl)-N-[3-(2-hydroxyethoxy)propyl]-3-methylbutanamide
CID 106310631
3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 65228523
N-(3-aminopropyl)-2-methylpropanamide;hydrochloride
CID 71757297
methyl 3-[[2-(aminomethyl)-3-methylbutanoyl]amino]propanoate
CID 65228791
2-(aminomethyl)-3-methyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]butanamide
CID 79358528
N-(3-aminopropyl)-3-hydroxy-2-methylpropanamide
CID 168915503
4-amino-N-(3-aminopropyl)-2-methylbutanamide
CID 80543775
methyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]acetate
CID 65229564
(2S)-2-(2-aminoethylamino)-N-[4-[[(2S)-2-(2-aminoethylamino)-3-methylbutanoyl]amino]butyl]-3-methylbutanamide
CID 101373817
N-(2-aminoethyl)-4-methyl-2-propan-2-ylpentanamide
CID 118593084
N-[3-[3-(3-aminopropylamino)propylamino]propyl]-2-methylpropanamide
CID 154594320

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide?
The IUPAC name of 2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide (CID 65229477) is 2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide.
What is the SMILES notation for 2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide?
The canonical SMILES for 2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide is CC(C)C(CN)C(=O)NCCCN.
What is the InChIKey of 2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide?
The InChIKey is ODSMSHRBUPYRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-7(2)8(6-11)9(13)12-5-3-4-10/h7-8H,3-6,10-11H2,1-2H3,(H,12,13).
What are the key properties of 2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide?
2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide has a molecular weight of 187.29 g/mol, XLogP of -0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide is sourced from PubChem (CID 65229477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).