1-(3-amino-4-methylpentyl)-3-butyl-1-methylurea

C12H27N3O — CID 115317544

IUPAC1-(3-amino-4-methylpentyl)-3-butyl-1-methylurea
SMILESCCCCNC(=O)N(C)CCC(N)C(C)C
InChIInChI=1S/C12H27N3O/c1-5-6-8-14-12(16)15(4)9-7-11(13)10(2)3/h10-11H,5-9,13H2,1-4H3,(H,14,16)
InChIKeyLLSNNUXRWULBDX-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.80
Rot. Bonds7

About 1-(3-amino-4-methylpentyl)-3-butyl-1-methylurea

1-(3-amino-4-methylpentyl)-3-butyl-1-methylurea (PubChem CID 115317544) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-(3-amino-4-methylpentyl)-3-butyl-1-methylurea.

Molecular Properties

Compound Name1-(3-amino-4-methylpentyl)-3-butyl-1-methylurea
PubChem CID115317544
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name1-(3-amino-4-methylpentyl)-3-butyl-1-methylurea
SMILESCCCCNC(=O)N(C)CCC(N)C(C)C
InChIInChI=1S/C12H27N3O/c1-5-6-8-14-12(16)15(4)9-7-11(13)10(2)3/h10-11H,5-9,13H2,1-4H3,(H,14,16)
InChIKeyLLSNNUXRWULBDX-UHFFFAOYSA-N
XLogP1.80
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-methylpentyl)-N-methylpentanamide;hydrochloride
CID 119657793
N-(3-amino-4-methylpentyl)-N-methylhexanamide;hydrochloride
CID 119658936
N-(3-amino-4-methylpentyl)-N-methylpropanamide
CID 81484424
N-[4-[(3-amino-4-methylpentyl)-methylamino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 119659545
(2S)-2-amino-N-butyl(113C)propanamide
CID 157365112
(2S)-2-amino-N-butylpropan(15N)amide
CID 158456310
methyl 4-[butylcarbamoyl(methyl)amino]butanoate
CID 60970627
3-butyl-1-(butylcarbamoyl)-1-methylurea
CID 173294648
N-(3-amino-4-methylpentyl)-2-methoxy-N-methylpropanamide
CID 115737860
N-(3-amino-4-methylpentyl)-N,2-dimethylbutanamide;hydrochloride
CID 119657234
3-[methyl(octylcarbamoyl)amino]propanoic acid
CID 115569264
3-[2-[amino(methyl)amino]ethyl]-1-methyl-1-pentylurea
CID 167106061

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylpentyl)-3-butyl-1-methylurea?
The IUPAC name of 1-(3-amino-4-methylpentyl)-3-butyl-1-methylurea (CID 115317544) is 1-(3-amino-4-methylpentyl)-3-butyl-1-methylurea.
What is the SMILES notation for 1-(3-amino-4-methylpentyl)-3-butyl-1-methylurea?
The canonical SMILES for 1-(3-amino-4-methylpentyl)-3-butyl-1-methylurea is CCCCNC(=O)N(C)CCC(N)C(C)C.
What is the InChIKey of 1-(3-amino-4-methylpentyl)-3-butyl-1-methylurea?
The InChIKey is LLSNNUXRWULBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-5-6-8-14-12(16)15(4)9-7-11(13)10(2)3/h10-11H,5-9,13H2,1-4H3,(H,14,16).
What are the key properties of 1-(3-amino-4-methylpentyl)-3-butyl-1-methylurea?
1-(3-amino-4-methylpentyl)-3-butyl-1-methylurea has a molecular weight of 229.37 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylpentyl)-3-butyl-1-methylurea is sourced from PubChem (CID 115317544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).