1-[[1-(aminomethyl)cyclopropyl]methyl]-3-butylurea

C10H21N3O — CID 115456919

IUPAC1-[[1-(aminomethyl)cyclopropyl]methyl]-3-butylurea
SMILESCCCCNC(=O)NCC1(CN)CC1
InChIInChI=1S/C10H21N3O/c1-2-3-6-12-9(14)13-8-10(7-11)4-5-10/h2-8,11H2,1H3,(H2,12,13,14)
InChIKeyJPQAOCDUJZMFCF-UHFFFAOYSA-N
MW199.30 g/mol
LogP0.82
Rot. Bonds6

About 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-butylurea

1-[[1-(aminomethyl)cyclopropyl]methyl]-3-butylurea (PubChem CID 115456919) has the molecular formula C10H21N3O and a molecular weight of 199.30 g/mol. Its IUPAC name is 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-butylurea.

Molecular Properties

Compound Name1-[[1-(aminomethyl)cyclopropyl]methyl]-3-butylurea
PubChem CID115456919
Molecular FormulaC10H21N3O
Molecular Weight199.30 g/mol
Exact Mass199.17
IUPAC Name1-[[1-(aminomethyl)cyclopropyl]methyl]-3-butylurea
SMILESCCCCNC(=O)NCC1(CN)CC1
InChIInChI=1S/C10H21N3O/c1-2-3-6-12-9(14)13-8-10(7-11)4-5-10/h2-8,11H2,1H3,(H2,12,13,14)
InChIKeyJPQAOCDUJZMFCF-UHFFFAOYSA-N
XLogP0.82
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[(1-ethylcyclobutyl)methyl]urea
CID 103740930
2-[1-[(butylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81164737
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-propylurea
CID 114749715
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-ethylhexanamide
CID 115456860
N-[[1-(aminomethyl)cyclopentyl]methyl]heptanamide
CID 114754126
[1-(aminomethyl)cyclopropyl]methylcarbamic acid
CID 89477777
1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444674
1-butyl-3-octylurea
CID 17269600
1-(2-aminoethyl)-3-butylurea;oxalic acid
CID 22754877
4-[(1-propylcyclobutyl)methylcarbamoylamino]butanoic acid
CID 122006389
1-(2-aminoethyl)-3-pentylurea
CID 87091814

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-butylurea?
The IUPAC name of 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-butylurea (CID 115456919) is 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-butylurea.
What is the SMILES notation for 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-butylurea?
The canonical SMILES for 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-butylurea is CCCCNC(=O)NCC1(CN)CC1.
What is the InChIKey of 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-butylurea?
The InChIKey is JPQAOCDUJZMFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O/c1-2-3-6-12-9(14)13-8-10(7-11)4-5-10/h2-8,11H2,1H3,(H2,12,13,14).
What are the key properties of 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-butylurea?
1-[[1-(aminomethyl)cyclopropyl]methyl]-3-butylurea has a molecular weight of 199.30 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-butylurea is sourced from PubChem (CID 115456919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).