3-(aminomethyl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylthian-3-amine

C17H28N2OS — CID 65484696

IUPAC3-(aminomethyl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylthian-3-amine
SMILESCOc1ccccc1CC(C)N(C)C1(CN)CCCSC1
InChIInChI=1S/C17H28N2OS/c1-14(11-15-7-4-5-8-16(15)20-3)19(2)17(12-18)9-6-10-21-13-17/h4-5,7-8,14H,6,9-13,18H2,1-3H3
InChIKeyNRVMQBDTJXNCPC-UHFFFAOYSA-N
MW308.49 g/mol
LogP2.78
Rot. Bonds6

About 3-(aminomethyl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylthian-3-amine

3-(aminomethyl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylthian-3-amine (PubChem CID 65484696) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylthian-3-amine
PubChem CID65484696
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name3-(aminomethyl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylthian-3-amine
SMILESCOc1ccccc1CC(C)N(C)C1(CN)CCCSC1
InChIInChI=1S/C17H28N2OS/c1-14(11-15-7-4-5-8-16(15)20-3)19(2)17(12-18)9-6-10-21-13-17/h4-5,7-8,14H,6,9-13,18H2,1-3H3
InChIKeyNRVMQBDTJXNCPC-UHFFFAOYSA-N
XLogP2.78
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(aminomethyl)-N-[(2-methoxyphenyl)methyl]-N-methylcyclohexan-1-amine
CID 28759377
1-(aminomethyl)-N-ethyl-N-[(2-methoxyphenyl)methyl]cyclohexan-1-amine
CID 62004520
1-amino-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcyclobutane-1-carboxamide
CID 81169240
4-[[1-(2-methoxyphenyl)propan-2-yl-methylamino]methyl]oxan-4-amine
CID 115295543
2-N-[1-(2-methoxyphenyl)propan-2-yl]-2-N,3,3-trimethylbutane-1,2-diamine
CID 65483502
2-amino-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylacetamide;hydrochloride
CID 119319100
3-amino-2-[1-(2-methoxyphenyl)propan-2-yl-methylamino]propan-1-ol
CID 104711070
trans-(1S,2S)-2-[1-(2-methoxyphenyl)propan-2-yl-methylamino]cyclohexan-1-ol
CID 102732198
2-(aminomethyl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylpyridin-4-amine
CID 65484470
3-[[1-(2-methoxyphenyl)propan-2-yl-methylamino]methyl]cyclohexan-1-amine
CID 65486545
3-(aminomethyl)-N-methyl-N-pentan-2-ylthiolan-3-amine
CID 43571900
1-(aminomethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]-N-methylcycloheptan-1-amine
CID 104791379

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylthian-3-amine (CID 65484696) is 3-(aminomethyl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylthian-3-amine is COc1ccccc1CC(C)N(C)C1(CN)CCCSC1.
What is the InChIKey of 3-(aminomethyl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylthian-3-amine?
The InChIKey is NRVMQBDTJXNCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-14(11-15-7-4-5-8-16(15)20-3)19(2)17(12-18)9-6-10-21-13-17/h4-5,7-8,14H,6,9-13,18H2,1-3H3.
What are the key properties of 3-(aminomethyl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylthian-3-amine?
3-(aminomethyl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylthian-3-amine has a molecular weight of 308.49 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylthian-3-amine is sourced from PubChem (CID 65484696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).