N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(1,3-benzoxazol-6-yl)ethanamine

C15H21N3O — CID 115245921

IUPACN-[[1-(aminomethyl)cyclobutyl]methyl]-2-(1,3-benzoxazol-6-yl)ethanamine
SMILESNCC1(CNCCc2ccc3ncoc3c2)CCC1
InChIInChI=1S/C15H21N3O/c16-9-15(5-1-6-15)10-17-7-4-12-2-3-13-14(8-12)19-11-18-13/h2-3,8,11,17H,1,4-7,9-10,16H2
InChIKeyTWCPGLBURDLCBU-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.09
Rot. Bonds6

About N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(1,3-benzoxazol-6-yl)ethanamine

N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(1,3-benzoxazol-6-yl)ethanamine (PubChem CID 115245921) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(1,3-benzoxazol-6-yl)ethanamine.

Molecular Properties

Compound NameN-[[1-(aminomethyl)cyclobutyl]methyl]-2-(1,3-benzoxazol-6-yl)ethanamine
PubChem CID115245921
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC NameN-[[1-(aminomethyl)cyclobutyl]methyl]-2-(1,3-benzoxazol-6-yl)ethanamine
SMILESNCC1(CNCCc2ccc3ncoc3c2)CCC1
InChIInChI=1S/C15H21N3O/c16-9-15(5-1-6-15)10-17-7-4-12-2-3-13-14(8-12)19-11-18-13/h2-3,8,11,17H,1,4-7,9-10,16H2
InChIKeyTWCPGLBURDLCBU-UHFFFAOYSA-N
XLogP2.09
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3,4-dimethylphenyl)ethanamine
CID 115245892
1-[(1,3-benzoxazol-6-ylmethylamino)methyl]cyclopropan-1-amine
CID 115256700
N-[2-(1,3-benzoxazol-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206591
3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine
CID 115214300
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 115244272
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(2,3-dihydro-1H-inden-5-yl)ethanamine
CID 115244287
1-[(1,3-benzoxazol-6-ylmethylamino)methyl]cyclobutane-1-carbonitrile
CID 115245286
N'-[2-(1,3-benzoxazol-6-yl)ethyl]-2-ethylpropane-1,3-diamine
CID 115251673
1,3-benzoxazol-6-ylmethanamine
CID 55219292
2-amino-3-[2-(1,3-benzoxazol-6-yl)ethylamino]propan-1-ol
CID 115120857
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(1-methylbenzimidazol-5-yl)ethanamine
CID 115244333
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 115245897

Frequently Asked Questions

What is the IUPAC name of N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(1,3-benzoxazol-6-yl)ethanamine?
The IUPAC name of N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(1,3-benzoxazol-6-yl)ethanamine (CID 115245921) is N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(1,3-benzoxazol-6-yl)ethanamine.
What is the SMILES notation for N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(1,3-benzoxazol-6-yl)ethanamine?
The canonical SMILES for N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(1,3-benzoxazol-6-yl)ethanamine is NCC1(CNCCc2ccc3ncoc3c2)CCC1.
What is the InChIKey of N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(1,3-benzoxazol-6-yl)ethanamine?
The InChIKey is TWCPGLBURDLCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c16-9-15(5-1-6-15)10-17-7-4-12-2-3-13-14(8-12)19-11-18-13/h2-3,8,11,17H,1,4-7,9-10,16H2.
What are the key properties of N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(1,3-benzoxazol-6-yl)ethanamine?
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(1,3-benzoxazol-6-yl)ethanamine has a molecular weight of 259.35 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(1,3-benzoxazol-6-yl)ethanamine is sourced from PubChem (CID 115245921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).