3-N-[(5-chlorothiophen-2-yl)methyl]-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine

C15H19ClN2OS — CID 80727262

IUPAC3-N-[(5-chlorothiophen-2-yl)methyl]-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine
SMILESCC(C)Oc1cc(N)cc(N(C)Cc2ccc(Cl)s2)c1
InChIInChI=1S/C15H19ClN2OS/c1-10(2)19-13-7-11(17)6-12(8-13)18(3)9-14-4-5-15(16)20-14/h4-8,10H,9,17H2,1-3H3
InChIKeyXWQDGWWOGQOKQB-UHFFFAOYSA-N
MW310.85 g/mol
LogP4.41
Rot. Bonds5

About 3-N-[(5-chlorothiophen-2-yl)methyl]-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine

3-N-[(5-chlorothiophen-2-yl)methyl]-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine (PubChem CID 80727262) has the molecular formula C15H19ClN2OS and a molecular weight of 310.85 g/mol. Its IUPAC name is 3-N-[(5-chlorothiophen-2-yl)methyl]-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(5-chlorothiophen-2-yl)methyl]-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine
PubChem CID80727262
Molecular FormulaC15H19ClN2OS
Molecular Weight310.85 g/mol
Exact Mass310.09
IUPAC Name3-N-[(5-chlorothiophen-2-yl)methyl]-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine
SMILESCC(C)Oc1cc(N)cc(N(C)Cc2ccc(Cl)s2)c1
InChIInChI=1S/C15H19ClN2OS/c1-10(2)19-13-7-11(17)6-12(8-13)18(3)9-14-4-5-15(16)20-14/h4-8,10H,9,17H2,1-3H3
InChIKeyXWQDGWWOGQOKQB-UHFFFAOYSA-N
XLogP4.41
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-N-[(5-chlorothiophen-2-yl)methyl]-5-N-methylpyridine-3,5-diamine
CID 104533337
4-[(1R)-1-aminoethyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline
CID 78934665
3-N-(2-methoxyethyl)-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine
CID 80731070
3-[(3-amino-N-methyl-5-propan-2-yloxyanilino)methyl]cyclobutan-1-ol
CID 80735488
3-N-methyl-3-N-[(1-methylimidazol-2-yl)methyl]-5-propan-2-yloxybenzene-1,3-diamine
CID 80736074
4-(2-aminopropyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline
CID 63816137
4-(aminomethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline
CID 61438708
3-N-(4-methoxyphenyl)-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine
CID 80739510
2-methylpropyl N-[2-chloro-4-[(5-chlorothiophen-2-yl)methyl-methylamino]phenyl]carbamate
CID 67267595
1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 61438246
1-(5-chlorothiophen-2-yl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115260926
5-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzamide
CID 61438183

Frequently Asked Questions

What is the IUPAC name of 3-N-[(5-chlorothiophen-2-yl)methyl]-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine?
The IUPAC name of 3-N-[(5-chlorothiophen-2-yl)methyl]-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine (CID 80727262) is 3-N-[(5-chlorothiophen-2-yl)methyl]-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(5-chlorothiophen-2-yl)methyl]-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine?
The canonical SMILES for 3-N-[(5-chlorothiophen-2-yl)methyl]-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine is CC(C)Oc1cc(N)cc(N(C)Cc2ccc(Cl)s2)c1.
What is the InChIKey of 3-N-[(5-chlorothiophen-2-yl)methyl]-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine?
The InChIKey is XWQDGWWOGQOKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2OS/c1-10(2)19-13-7-11(17)6-12(8-13)18(3)9-14-4-5-15(16)20-14/h4-8,10H,9,17H2,1-3H3.
What are the key properties of 3-N-[(5-chlorothiophen-2-yl)methyl]-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine?
3-N-[(5-chlorothiophen-2-yl)methyl]-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine has a molecular weight of 310.85 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(5-chlorothiophen-2-yl)methyl]-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine is sourced from PubChem (CID 80727262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).