3-N-methyl-5-propan-2-yloxy-3-N-(thiolan-3-yl)benzene-1,3-diamine

C14H22N2OS — CID 80722163

IUPAC3-N-methyl-5-propan-2-yloxy-3-N-(thiolan-3-yl)benzene-1,3-diamine
SMILESCC(C)Oc1cc(N)cc(N(C)C2CCSC2)c1
InChIInChI=1S/C14H22N2OS/c1-10(2)17-14-7-11(15)6-13(8-14)16(3)12-4-5-18-9-12/h6-8,10,12H,4-5,9,15H2,1-3H3
InChIKeyMUDDCVJDOPXDSH-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.00
Rot. Bonds4

About 3-N-methyl-5-propan-2-yloxy-3-N-(thiolan-3-yl)benzene-1,3-diamine

3-N-methyl-5-propan-2-yloxy-3-N-(thiolan-3-yl)benzene-1,3-diamine (PubChem CID 80722163) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-N-methyl-5-propan-2-yloxy-3-N-(thiolan-3-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-5-propan-2-yloxy-3-N-(thiolan-3-yl)benzene-1,3-diamine
PubChem CID80722163
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name3-N-methyl-5-propan-2-yloxy-3-N-(thiolan-3-yl)benzene-1,3-diamine
SMILESCC(C)Oc1cc(N)cc(N(C)C2CCSC2)c1
InChIInChI=1S/C14H22N2OS/c1-10(2)17-14-7-11(15)6-13(8-14)16(3)12-4-5-18-9-12/h6-8,10,12H,4-5,9,15H2,1-3H3
InChIKeyMUDDCVJDOPXDSH-UHFFFAOYSA-N
XLogP3.00
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.00
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

3-N-(1-ethylpiperidin-4-yl)-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine
CID 80740106
4-N-methyl-4-N-[(3R)-thiolan-3-yl]benzene-1,4-diamine
CID 93278897
3-N-cyclopropyl-5-propan-2-yloxy-3-N-propylbenzene-1,3-diamine
CID 80722008
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-cyclohexyloxy-5-propan-2-yloxyaniline
CID 80749311
3-N-(4-methoxyphenyl)-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine
CID 80739510
2-N-methyl-2-N-(thiolan-3-yl)pyrimidine-2,5-diamine
CID 61145624
4-N-methyl-4-N-(thian-4-yl)benzene-1,4-diamine
CID 83838964
4-N-methyl-4-N-(thiolan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 43296414
3-N-[3-(dimethylamino)propyl]-3-N-ethyl-5-propan-2-yloxybenzene-1,3-diamine
CID 102991115
6-[(1S)-1-aminoethyl]-N-methyl-N-(thiolan-3-yl)pyridin-3-amine
CID 83122062

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-5-propan-2-yloxy-3-N-(thiolan-3-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-methyl-5-propan-2-yloxy-3-N-(thiolan-3-yl)benzene-1,3-diamine (CID 80722163) is 3-N-methyl-5-propan-2-yloxy-3-N-(thiolan-3-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-5-propan-2-yloxy-3-N-(thiolan-3-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-5-propan-2-yloxy-3-N-(thiolan-3-yl)benzene-1,3-diamine is CC(C)Oc1cc(N)cc(N(C)C2CCSC2)c1.
What is the InChIKey of 3-N-methyl-5-propan-2-yloxy-3-N-(thiolan-3-yl)benzene-1,3-diamine?
The InChIKey is MUDDCVJDOPXDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-10(2)17-14-7-11(15)6-13(8-14)16(3)12-4-5-18-9-12/h6-8,10,12H,4-5,9,15H2,1-3H3.
What are the key properties of 3-N-methyl-5-propan-2-yloxy-3-N-(thiolan-3-yl)benzene-1,3-diamine?
3-N-methyl-5-propan-2-yloxy-3-N-(thiolan-3-yl)benzene-1,3-diamine has a molecular weight of 266.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-5-propan-2-yloxy-3-N-(thiolan-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 80722163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).