(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine

C17H22N2O — CID 171214381

IUPAC(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine
SMILESCc1cc([C@H](N)CN)cc(C)c1OCc1ccccc1
InChIInChI=1S/C17H22N2O/c1-12-8-15(16(19)10-18)9-13(2)17(12)20-11-14-6-4-3-5-7-14/h3-9,16H,10-11,18-19H2,1-2H3/t16-/m1/s1
InChIKeyOXGPMIYQHJDULH-MRXNPFEDSA-N
MW270.38 g/mol
LogP2.84
Rot. Bonds5

About (1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine

(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine (PubChem CID 171214381) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine
PubChem CID171214381
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine
SMILESCc1cc([C@H](N)CN)cc(C)c1OCc1ccccc1
InChIInChI=1S/C17H22N2O/c1-12-8-15(16(19)10-18)9-13(2)17(12)20-11-14-6-4-3-5-7-14/h3-9,16H,10-11,18-19H2,1-2H3/t16-/m1/s1
InChIKeyOXGPMIYQHJDULH-MRXNPFEDSA-N
XLogP2.84
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171234012
(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine
CID 171214379
(3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride
CID 171234069
(4S)-4-amino-4-(3,5-dimethyl-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
CID 171234071
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethanamine
CID 171244432
1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene
CID 59709239
(S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 171234044
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312680
ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171251177
1-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)ethanamine
CID 117402181
2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid
CID 117457924
(1S,2R)-2-amino-1-cyclopropyl-2-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanol;hydrochloride
CID 171265367

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine (CID 171214381) is (1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine is Cc1cc([C@H](N)CN)cc(C)c1OCc1ccccc1.
What is the InChIKey of (1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine?
The InChIKey is OXGPMIYQHJDULH-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22N2O/c1-12-8-15(16(19)10-18)9-13(2)17(12)20-11-14-6-4-3-5-7-14/h3-9,16H,10-11,18-19H2,1-2H3/t16-/m1/s1.
What are the key properties of (1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine?
(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine has a molecular weight of 270.38 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 171214381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).