molecular hydrogen;trans-(1R,2R)-2,3,4,4-tetramethyl-N-[(4-phenylthiophen-2-yl)methyl]cyclohexan-1-amine

C21H31NS — CID 144611701

IUPACmolecular hydrogen;trans-(1R,2R)-2,3,4,4-tetramethyl-N-[(4-phenylthiophen-2-yl)methyl]cyclohexan-1-amine
SMILESCC1[C@@H](C)[C@H](NCc2cc(-c3ccccc3)cs2)CCC1(C)C.[H][H]
InChIInChI=1S/C21H29NS.H2/c1-15-16(2)21(3,4)11-10-20(15)22-13-19-12-18(14-23-19)17-8-6-5-7-9-17;/h5-9,12,14-16,20,22H,10-11,13H2,1-4H3;1H/t15-,16?,20-;/m1./s1
InChIKeyCASJGUFMSWYVCX-SIKCMPDYSA-N
MW329.55 g/mol
LogP6.21
Rot. Bonds4

About molecular hydrogen;trans-(1R,2R)-2,3,4,4-tetramethyl-N-[(4-phenylthiophen-2-yl)methyl]cyclohexan-1-amine

molecular hydrogen;trans-(1R,2R)-2,3,4,4-tetramethyl-N-[(4-phenylthiophen-2-yl)methyl]cyclohexan-1-amine (PubChem CID 144611701) has the molecular formula C21H31NS and a molecular weight of 329.55 g/mol. Its IUPAC name is molecular hydrogen;trans-(1R,2R)-2,3,4,4-tetramethyl-N-[(4-phenylthiophen-2-yl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Namemolecular hydrogen;trans-(1R,2R)-2,3,4,4-tetramethyl-N-[(4-phenylthiophen-2-yl)methyl]cyclohexan-1-amine
PubChem CID144611701
Molecular FormulaC21H31NS
Molecular Weight329.55 g/mol
Exact Mass329.22
IUPAC Namemolecular hydrogen;trans-(1R,2R)-2,3,4,4-tetramethyl-N-[(4-phenylthiophen-2-yl)methyl]cyclohexan-1-amine
SMILESCC1[C@@H](C)[C@H](NCc2cc(-c3ccccc3)cs2)CCC1(C)C.[H][H]
InChIInChI=1S/C21H29NS.H2/c1-15-16(2)21(3,4)11-10-20(15)22-13-19-12-18(14-23-19)17-8-6-5-7-9-17;/h5-9,12,14-16,20,22H,10-11,13H2,1-4H3;1H/t15-,16?,20-;/m1./s1
InChIKeyCASJGUFMSWYVCX-SIKCMPDYSA-N
XLogP6.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.55
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze molecular hydrogen;trans-(1R,2R)-2,3,4,4-tetramethyl-N-[(4-phenylthiophen-2-yl)methyl]cyclohexan-1-amine with MolForge

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Related Compounds

2,6-dimethyl-N-[(4-phenylthiophen-2-yl)methyl]piperidin-1-amine
CID 83009317
1,3-dimethyl-N-[(4-phenylthiophen-2-yl)methyl]piperidin-4-amine
CID 115615379
3-methyl-N-[(4-phenylthiophen-2-yl)methyl]cyclopentan-1-amine
CID 114543900
4-methyl-N-[(4-phenylthiophen-2-yl)methyl]oxan-4-amine
CID 115757939
3-methoxy-N-[(4-phenylthiophen-2-yl)methyl]cyclopentan-1-amine
CID 103081741
2-cyclopropyl-N-[(4-phenylthiophen-2-yl)methyl]propan-2-amine
CID 103700143
N-[(4-phenylthiophen-2-yl)methyl]but-2-yn-1-amine
CID 115866204
2-methyl-N-[(4-phenylthiophen-2-yl)methyl]pentan-3-amine
CID 55191416
1-(oxan-4-yl)-N-[(4-phenylthiophen-2-yl)methyl]methanamine
CID 62350153
4-[5-[[(4,4-dimethylcyclohexyl)amino]methyl]thiophen-3-yl]benzamide
CID 67161069
2-methyl-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]cyclopentan-1-amine
CID 63278379
2-methyl-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]oxolan-3-amine
CID 82726555

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;trans-(1R,2R)-2,3,4,4-tetramethyl-N-[(4-phenylthiophen-2-yl)methyl]cyclohexan-1-amine?
The IUPAC name of molecular hydrogen;trans-(1R,2R)-2,3,4,4-tetramethyl-N-[(4-phenylthiophen-2-yl)methyl]cyclohexan-1-amine (CID 144611701) is molecular hydrogen;trans-(1R,2R)-2,3,4,4-tetramethyl-N-[(4-phenylthiophen-2-yl)methyl]cyclohexan-1-amine.
What is the SMILES notation for molecular hydrogen;trans-(1R,2R)-2,3,4,4-tetramethyl-N-[(4-phenylthiophen-2-yl)methyl]cyclohexan-1-amine?
The canonical SMILES for molecular hydrogen;trans-(1R,2R)-2,3,4,4-tetramethyl-N-[(4-phenylthiophen-2-yl)methyl]cyclohexan-1-amine is CC1[C@@H](C)[C@H](NCc2cc(-c3ccccc3)cs2)CCC1(C)C.[H][H].
What is the InChIKey of molecular hydrogen;trans-(1R,2R)-2,3,4,4-tetramethyl-N-[(4-phenylthiophen-2-yl)methyl]cyclohexan-1-amine?
The InChIKey is CASJGUFMSWYVCX-SIKCMPDYSA-N. The full InChI is InChI=1S/C21H29NS.H2/c1-15-16(2)21(3,4)11-10-20(15)22-13-19-12-18(14-23-19)17-8-6-5-7-9-17;/h5-9,12,14-16,20,22H,10-11,13H2,1-4H3;1H/t15-,16?,20-;/m1./s1.
What are the key properties of molecular hydrogen;trans-(1R,2R)-2,3,4,4-tetramethyl-N-[(4-phenylthiophen-2-yl)methyl]cyclohexan-1-amine?
molecular hydrogen;trans-(1R,2R)-2,3,4,4-tetramethyl-N-[(4-phenylthiophen-2-yl)methyl]cyclohexan-1-amine has a molecular weight of 329.55 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;trans-(1R,2R)-2,3,4,4-tetramethyl-N-[(4-phenylthiophen-2-yl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 144611701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).