3-[3-(aminomethyl)-5-bromo-N-cyclobutylanilino]propan-1-ol

C14H21BrN2O — CID 102859668

IUPAC3-[3-(aminomethyl)-5-bromo-N-cyclobutylanilino]propan-1-ol
SMILESNCc1cc(Br)cc(N(CCCO)C2CCC2)c1
InChIInChI=1S/C14H21BrN2O/c15-12-7-11(10-16)8-14(9-12)17(5-2-6-18)13-3-1-4-13/h7-9,13,18H,1-6,10,16H2
InChIKeyJKPGNSBUMRIZDK-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.65
Rot. Bonds6

About 3-[3-(aminomethyl)-5-bromo-N-cyclobutylanilino]propan-1-ol

3-[3-(aminomethyl)-5-bromo-N-cyclobutylanilino]propan-1-ol (PubChem CID 102859668) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-5-bromo-N-cyclobutylanilino]propan-1-ol.

Molecular Properties

Compound Name3-[3-(aminomethyl)-5-bromo-N-cyclobutylanilino]propan-1-ol
PubChem CID102859668
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name3-[3-(aminomethyl)-5-bromo-N-cyclobutylanilino]propan-1-ol
SMILESNCc1cc(Br)cc(N(CCCO)C2CCC2)c1
InChIInChI=1S/C14H21BrN2O/c15-12-7-11(10-16)8-14(9-12)17(5-2-6-18)13-3-1-4-13/h7-9,13,18H,1-6,10,16H2
InChIKeyJKPGNSBUMRIZDK-UHFFFAOYSA-N
XLogP2.65
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(aminomethyl)-N-cyclobutyl-5-fluoroanilino]ethanol
CID 102859732
3-(3-amino-N-cyclobutylanilino)propan-1-ol
CID 102859259
3-[[4-(aminomethyl)-6-methyl-2-pyridinyl]-cyclobutylamino]propan-1-ol
CID 102859672
5-[4-(aminomethyl)-N-cyclopropylanilino]pentan-1-ol
CID 62228812
4-[cyclobutyl(3-hydroxypropyl)amino]benzenecarbothioamide
CID 102862592
N-[3-(aminomethyl)-5-bromophenyl]-N-methyloxan-4-amine
CID 102813550
3-[4-amino-N-cyclobutyl-3-(trifluoromethyl)anilino]propan-1-ol
CID 102859413
3-[cyclobutyl-[5-(methylamino)-3-pyridinyl]amino]propan-1-ol
CID 102875578
4-[cyclobutyl(3-hydroxypropyl)amino]-N'-hydroxybenzenecarboximidamide
CID 102862865
2-[4-(aminomethyl)-3-chloro-N-cyclopentylanilino]ethanol
CID 55152420
2-[4-(aminomethyl)-3-chloro-N-cyclohexylanilino]ethanol
CID 62945689
2-[4-(aminomethyl)-N-cyclopentyl-3-fluoroanilino]ethanol
CID 113295415

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-5-bromo-N-cyclobutylanilino]propan-1-ol?
The IUPAC name of 3-[3-(aminomethyl)-5-bromo-N-cyclobutylanilino]propan-1-ol (CID 102859668) is 3-[3-(aminomethyl)-5-bromo-N-cyclobutylanilino]propan-1-ol.
What is the SMILES notation for 3-[3-(aminomethyl)-5-bromo-N-cyclobutylanilino]propan-1-ol?
The canonical SMILES for 3-[3-(aminomethyl)-5-bromo-N-cyclobutylanilino]propan-1-ol is NCc1cc(Br)cc(N(CCCO)C2CCC2)c1.
What is the InChIKey of 3-[3-(aminomethyl)-5-bromo-N-cyclobutylanilino]propan-1-ol?
The InChIKey is JKPGNSBUMRIZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c15-12-7-11(10-16)8-14(9-12)17(5-2-6-18)13-3-1-4-13/h7-9,13,18H,1-6,10,16H2.
What are the key properties of 3-[3-(aminomethyl)-5-bromo-N-cyclobutylanilino]propan-1-ol?
3-[3-(aminomethyl)-5-bromo-N-cyclobutylanilino]propan-1-ol has a molecular weight of 313.24 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-5-bromo-N-cyclobutylanilino]propan-1-ol is sourced from PubChem (CID 102859668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).