N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3,4-dimethylphenyl)ethanamine

C16H26N2 — CID 115245892

IUPACN-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3,4-dimethylphenyl)ethanamine
SMILESCc1ccc(CCNCC2(CN)CCC2)cc1C
InChIInChI=1S/C16H26N2/c1-13-4-5-15(10-14(13)2)6-9-18-12-16(11-17)7-3-8-16/h4-5,10,18H,3,6-9,11-12,17H2,1-2H3
InChIKeyMIOQUHZRLHITSU-UHFFFAOYSA-N
MW246.40 g/mol
LogP2.56
Rot. Bonds6

About N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3,4-dimethylphenyl)ethanamine

N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3,4-dimethylphenyl)ethanamine (PubChem CID 115245892) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3,4-dimethylphenyl)ethanamine.

Molecular Properties

Compound NameN-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3,4-dimethylphenyl)ethanamine
PubChem CID115245892
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC NameN-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3,4-dimethylphenyl)ethanamine
SMILESCc1ccc(CCNCC2(CN)CCC2)cc1C
InChIInChI=1S/C16H26N2/c1-13-4-5-15(10-14(13)2)6-9-18-12-16(11-17)7-3-8-16/h4-5,10,18H,3,6-9,11-12,17H2,1-2H3
InChIKeyMIOQUHZRLHITSU-UHFFFAOYSA-N
XLogP2.56
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(3,4-dimethylphenyl)ethanamine
CID 115249546
[1-[[2-(3,4-dimethylphenyl)ethylamino]methyl]cyclopropyl]methanol
CID 115243618
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
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 115245897
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(4-propylphenyl)ethanamine
CID 115244289
N'-[2-(3,4-dimethylphenyl)ethyl]methanediamine
CID 115225997
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3-methylthiophen-2-yl)ethanamine
CID 115245948
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(1,3-benzoxazol-6-yl)ethanamine
CID 115245921
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 115244276
1-[[2-(3,4-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242454
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(4-ethoxy-3-fluorophenyl)ethanamine
CID 115244309

Frequently Asked Questions

What is the IUPAC name of N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3,4-dimethylphenyl)ethanamine?
The IUPAC name of N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3,4-dimethylphenyl)ethanamine (CID 115245892) is N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3,4-dimethylphenyl)ethanamine.
What is the SMILES notation for N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3,4-dimethylphenyl)ethanamine?
The canonical SMILES for N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3,4-dimethylphenyl)ethanamine is Cc1ccc(CCNCC2(CN)CCC2)cc1C.
What is the InChIKey of N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3,4-dimethylphenyl)ethanamine?
The InChIKey is MIOQUHZRLHITSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-13-4-5-15(10-14(13)2)6-9-18-12-16(11-17)7-3-8-16/h4-5,10,18H,3,6-9,11-12,17H2,1-2H3.
What are the key properties of N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3,4-dimethylphenyl)ethanamine?
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3,4-dimethylphenyl)ethanamine has a molecular weight of 246.40 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(3,4-dimethylphenyl)ethanamine is sourced from PubChem (CID 115245892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).