3-[N-cyclobutyl-2-methyl-4-(propylaminomethyl)anilino]propan-1-ol

C18H30N2O — CID 102864620

IUPAC3-[N-cyclobutyl-2-methyl-4-(propylaminomethyl)anilino]propan-1-ol
SMILESCCCNCc1ccc(N(CCCO)C2CCC2)c(C)c1
InChIInChI=1S/C18H30N2O/c1-3-10-19-14-16-8-9-18(15(2)13-16)20(11-5-12-21)17-6-4-7-17/h8-9,13,17,19,21H,3-7,10-12,14H2,1-2H3
InChIKeyKDRGHLOEFGAHCT-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.24
Rot. Bonds9

About 3-[N-cyclobutyl-2-methyl-4-(propylaminomethyl)anilino]propan-1-ol

3-[N-cyclobutyl-2-methyl-4-(propylaminomethyl)anilino]propan-1-ol (PubChem CID 102864620) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 3-[N-cyclobutyl-2-methyl-4-(propylaminomethyl)anilino]propan-1-ol.

Molecular Properties

Compound Name3-[N-cyclobutyl-2-methyl-4-(propylaminomethyl)anilino]propan-1-ol
PubChem CID102864620
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name3-[N-cyclobutyl-2-methyl-4-(propylaminomethyl)anilino]propan-1-ol
SMILESCCCNCc1ccc(N(CCCO)C2CCC2)c(C)c1
InChIInChI=1S/C18H30N2O/c1-3-10-19-14-16-8-9-18(15(2)13-16)20(11-5-12-21)17-6-4-7-17/h8-9,13,17,19,21H,3-7,10-12,14H2,1-2H3
InChIKeyKDRGHLOEFGAHCT-UHFFFAOYSA-N
XLogP3.24
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-chloro-N-cyclobutyl-4-(propylaminomethyl)anilino]propan-1-ol
CID 102864703
3-[5-bromo-N-cyclobutyl-2-(propylaminomethyl)anilino]propan-1-ol
CID 102864710
2-[N-cyclopropyl-2-methyl-4-(methylaminomethyl)anilino]ethanol
CID 62123664
N-cyclopentyl-N-ethyl-4-[(2-methoxyethylamino)methyl]-2-methylaniline
CID 63059852
2-[2-methyl-N-propan-2-yl-4-(propylaminomethyl)anilino]ethanol
CID 62123309
N-cyclopropyl-2-methyl-4-[(propan-2-ylamino)methyl]-N-propylaniline
CID 62120321
2-[N-cyclopentyl-4-(ethylaminomethyl)-2-methylanilino]acetamide
CID 62122770
2-[N,2-dimethyl-4-(propylaminomethyl)anilino]cyclohexan-1-ol
CID 102632987
N-ethyl-N,2-dimethyl-4-(propylaminomethyl)aniline
CID 62119969
3-(5-amino-N-cyclobutyl-2-methylanilino)propan-1-ol
CID 102859372
N-cyclopentyl-N-ethyl-2-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 63553009
2-[N-cyclopropyl-4-fluoro-2-(propylaminomethyl)anilino]ethanol
CID 54994918

Frequently Asked Questions

What is the IUPAC name of 3-[N-cyclobutyl-2-methyl-4-(propylaminomethyl)anilino]propan-1-ol?
The IUPAC name of 3-[N-cyclobutyl-2-methyl-4-(propylaminomethyl)anilino]propan-1-ol (CID 102864620) is 3-[N-cyclobutyl-2-methyl-4-(propylaminomethyl)anilino]propan-1-ol.
What is the SMILES notation for 3-[N-cyclobutyl-2-methyl-4-(propylaminomethyl)anilino]propan-1-ol?
The canonical SMILES for 3-[N-cyclobutyl-2-methyl-4-(propylaminomethyl)anilino]propan-1-ol is CCCNCc1ccc(N(CCCO)C2CCC2)c(C)c1.
What is the InChIKey of 3-[N-cyclobutyl-2-methyl-4-(propylaminomethyl)anilino]propan-1-ol?
The InChIKey is KDRGHLOEFGAHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-3-10-19-14-16-8-9-18(15(2)13-16)20(11-5-12-21)17-6-4-7-17/h8-9,13,17,19,21H,3-7,10-12,14H2,1-2H3.
What are the key properties of 3-[N-cyclobutyl-2-methyl-4-(propylaminomethyl)anilino]propan-1-ol?
3-[N-cyclobutyl-2-methyl-4-(propylaminomethyl)anilino]propan-1-ol has a molecular weight of 290.45 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-cyclobutyl-2-methyl-4-(propylaminomethyl)anilino]propan-1-ol is sourced from PubChem (CID 102864620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).