N-[(2-methylphenyl)methyl]-4-(propan-2-ylsulfanylmethyl)aniline

C18H23NS — CID 83961148

IUPACN-[(2-methylphenyl)methyl]-4-(propan-2-ylsulfanylmethyl)aniline
SMILESCc1ccccc1CNc1ccc(CSC(C)C)cc1
InChIInChI=1S/C18H23NS/c1-14(2)20-13-16-8-10-18(11-9-16)19-12-17-7-5-4-6-15(17)3/h4-11,14,19H,12-13H2,1-3H3
InChIKeyCRZGVXRYMAMVCM-UHFFFAOYSA-N
MW285.46 g/mol
LogP5.25
Rot. Bonds6

About N-[(2-methylphenyl)methyl]-4-(propan-2-ylsulfanylmethyl)aniline

N-[(2-methylphenyl)methyl]-4-(propan-2-ylsulfanylmethyl)aniline (PubChem CID 83961148) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-4-(propan-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-4-(propan-2-ylsulfanylmethyl)aniline
PubChem CID83961148
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC NameN-[(2-methylphenyl)methyl]-4-(propan-2-ylsulfanylmethyl)aniline
SMILESCc1ccccc1CNc1ccc(CSC(C)C)cc1
InChIInChI=1S/C18H23NS/c1-14(2)20-13-16-8-10-18(11-9-16)19-12-17-7-5-4-6-15(17)3/h4-11,14,19H,12-13H2,1-3H3
InChIKeyCRZGVXRYMAMVCM-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,4-N-bis[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 102345817
N-[(2-methylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline
CID 83960875
4-hexoxy-N-[(2-methylphenyl)methyl]aniline
CID 54798876
methyl N-[4-[(2-methylphenyl)methylamino]phenyl]carbamate
CID 43730235
2-methyl-N-[5-[(2-methylphenyl)methylamino]-2-pyridinyl]propanamide
CID 113026479
N-[4-[(2-methylphenyl)methylamino]phenyl]butane-1-sulfonamide
CID 112982043
N-[(2-methylphenyl)methyl]-2-methylsulfanylaniline
CID 43229992
4-N-[(2-methylphenyl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83002662
3-N,3-N,4-trimethyl-1-N-[(2-methylphenyl)methyl]benzene-1,3-diamine
CID 115376609
2-(2-fluorophenyl)-N-[4-[(2-methylphenyl)methylamino]phenyl]acetamide
CID 112982033
3-[(2-methylphenyl)methylamino]phenol
CID 28722272
3-chloro-N-[(2-methylphenyl)methyl]aniline
CID 28513469

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-4-(propan-2-ylsulfanylmethyl)aniline?
The IUPAC name of N-[(2-methylphenyl)methyl]-4-(propan-2-ylsulfanylmethyl)aniline (CID 83961148) is N-[(2-methylphenyl)methyl]-4-(propan-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-4-(propan-2-ylsulfanylmethyl)aniline?
The canonical SMILES for N-[(2-methylphenyl)methyl]-4-(propan-2-ylsulfanylmethyl)aniline is Cc1ccccc1CNc1ccc(CSC(C)C)cc1.
What is the InChIKey of N-[(2-methylphenyl)methyl]-4-(propan-2-ylsulfanylmethyl)aniline?
The InChIKey is CRZGVXRYMAMVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS/c1-14(2)20-13-16-8-10-18(11-9-16)19-12-17-7-5-4-6-15(17)3/h4-11,14,19H,12-13H2,1-3H3.
What are the key properties of N-[(2-methylphenyl)methyl]-4-(propan-2-ylsulfanylmethyl)aniline?
N-[(2-methylphenyl)methyl]-4-(propan-2-ylsulfanylmethyl)aniline has a molecular weight of 285.46 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-4-(propan-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 83961148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).