1-[5-(aminomethyl)-2-pyridinyl]-3-butylurea

C11H18N4O — CID 62354751

IUPAC1-[5-(aminomethyl)-2-pyridinyl]-3-butylurea
SMILESCCCCNC(=O)Nc1ccc(CN)cn1
InChIInChI=1S/C11H18N4O/c1-2-3-6-13-11(16)15-10-5-4-9(7-12)8-14-10/h4-5,8H,2-3,6-7,12H2,1H3,(H2,13,14,15,16)
InChIKeyIRKDFNXIHYTKGA-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.46
Rot. Bonds5

About 1-[5-(aminomethyl)-2-pyridinyl]-3-butylurea

1-[5-(aminomethyl)-2-pyridinyl]-3-butylurea (PubChem CID 62354751) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-[5-(aminomethyl)-2-pyridinyl]-3-butylurea.

Molecular Properties

Compound Name1-[5-(aminomethyl)-2-pyridinyl]-3-butylurea
PubChem CID62354751
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name1-[5-(aminomethyl)-2-pyridinyl]-3-butylurea
SMILESCCCCNC(=O)Nc1ccc(CN)cn1
InChIInChI=1S/C11H18N4O/c1-2-3-6-13-11(16)15-10-5-4-9(7-12)8-14-10/h4-5,8H,2-3,6-7,12H2,1H3,(H2,13,14,15,16)
InChIKeyIRKDFNXIHYTKGA-UHFFFAOYSA-N
XLogP1.46
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.46
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

1-hexyl-3-(5-methyl-2-pyridinyl)urea
CID 158285971
1-[6-(aminomethyl)-2-pyridinyl]-3-butylurea
CID 165487363
5-(aminomethyl)-N-pentylpyridin-2-amine
CID 95437328
1-(5-chloro-2-pyridinyl)-3-propylurea
CID 17276170
1-[5-(aminomethyl)-2-pyridinyl]-3-(4-methoxyphenyl)urea
CID 62354540
1-(5-bromo-4-methyl-2-pyridinyl)-3-butylurea
CID 79729127
N-[5-(aminomethyl)-2-pyridinyl]-4-methylbenzamide
CID 55063231
4-[5-(aminomethyl)-2-pyridinyl]-N-butylpiperazine-1-carboxamide
CID 107355691
N-[5-(aminomethyl)-2-pyridinyl]-5-ethylfuran-2-carboxamide
CID 79095429
N-[5-(aminomethyl)-2-pyridinyl]-2-fluoro-3-methylbenzamide
CID 81481667
1-[5-(aminomethyl)-2-pyridinyl]-3-(3-methoxyphenyl)urea
CID 62355150
1-pentyl-3-pyrazin-2-ylurea
CID 110492127

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)-2-pyridinyl]-3-butylurea?
The IUPAC name of 1-[5-(aminomethyl)-2-pyridinyl]-3-butylurea (CID 62354751) is 1-[5-(aminomethyl)-2-pyridinyl]-3-butylurea.
What is the SMILES notation for 1-[5-(aminomethyl)-2-pyridinyl]-3-butylurea?
The canonical SMILES for 1-[5-(aminomethyl)-2-pyridinyl]-3-butylurea is CCCCNC(=O)Nc1ccc(CN)cn1.
What is the InChIKey of 1-[5-(aminomethyl)-2-pyridinyl]-3-butylurea?
The InChIKey is IRKDFNXIHYTKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-2-3-6-13-11(16)15-10-5-4-9(7-12)8-14-10/h4-5,8H,2-3,6-7,12H2,1H3,(H2,13,14,15,16).
What are the key properties of 1-[5-(aminomethyl)-2-pyridinyl]-3-butylurea?
1-[5-(aminomethyl)-2-pyridinyl]-3-butylurea has a molecular weight of 222.29 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)-2-pyridinyl]-3-butylurea is sourced from PubChem (CID 62354751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).