1-amino-3-(4-methylpentyl)urea

C7H17N3O — CID 63004667

IUPAC1-amino-3-(4-methylpentyl)urea
SMILESCC(C)CCCNC(=O)NN
InChIInChI=1S/C7H17N3O/c1-6(2)4-3-5-9-7(11)10-8/h6H,3-5,8H2,1-2H3,(H2,9,10,11)
InChIKeyMMYPKCRCSPZJGN-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.60
Rot. Bonds4

About 1-amino-3-(4-methylpentyl)urea

1-amino-3-(4-methylpentyl)urea (PubChem CID 63004667) has the molecular formula C7H17N3O and a molecular weight of 159.23 g/mol. Its IUPAC name is 1-amino-3-(4-methylpentyl)urea.

Molecular Properties

Compound Name1-amino-3-(4-methylpentyl)urea
PubChem CID63004667
Molecular FormulaC7H17N3O
Molecular Weight159.23 g/mol
Exact Mass159.14
IUPAC Name1-amino-3-(4-methylpentyl)urea
SMILESCC(C)CCCNC(=O)NN
InChIInChI=1S/C7H17N3O/c1-6(2)4-3-5-9-7(11)10-8/h6H,3-5,8H2,1-2H3,(H2,9,10,11)
InChIKeyMMYPKCRCSPZJGN-UHFFFAOYSA-N
XLogP0.60
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-4-methyl-N-(4-methylpentyl)pentanamide
CID 61158361
1-[2-(methylamino)ethoxy]-3-(4-methylpentyl)urea
CID 175613807
1-methyl-3-(7-methyloctyl)urea
CID 71899901
N-(4-methylpentyl)propanamide
CID 54140551
1,3-bis(3-methylbutyl)urea
CID 22563958
1-(2-hydroxy-4-methylpentyl)-3-(4-methylpentyl)urea
CID 110910125
2-hydroxy-3-(4-methylpentylcarbamoylamino)propanoic acid
CID 66166957
(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid
CID 63003592
1-(4-hydroxy-2-methylpentyl)-3-(4-methylpentyl)urea
CID 111454397
(2R)-2-amino-3,3-dimethyl-N-(4-methylpentyl)butanamide
CID 103929431
3-amino-2-methyl-N-(4-methylpentyl)-3-sulfanylidenepropanamide
CID 63004736
2-hydroxy-2-methyl-N-(4-methylpentyl)propanamide
CID 104936584

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-methylpentyl)urea?
The IUPAC name of 1-amino-3-(4-methylpentyl)urea (CID 63004667) is 1-amino-3-(4-methylpentyl)urea.
What is the SMILES notation for 1-amino-3-(4-methylpentyl)urea?
The canonical SMILES for 1-amino-3-(4-methylpentyl)urea is CC(C)CCCNC(=O)NN.
What is the InChIKey of 1-amino-3-(4-methylpentyl)urea?
The InChIKey is MMYPKCRCSPZJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3O/c1-6(2)4-3-5-9-7(11)10-8/h6H,3-5,8H2,1-2H3,(H2,9,10,11).
What are the key properties of 1-amino-3-(4-methylpentyl)urea?
1-amino-3-(4-methylpentyl)urea has a molecular weight of 159.23 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-methylpentyl)urea is sourced from PubChem (CID 63004667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).