(1S)-1-(2-amino-4-fluoro-5-methylphenyl)ethane-1,2-diamine

C9H14FN3 — CID 130739605

IUPAC(1S)-1-(2-amino-4-fluoro-5-methylphenyl)ethane-1,2-diamine
SMILESCc1cc([C@H](N)CN)c(N)cc1F
InChIInChI=1S/C9H14FN3/c1-5-2-6(9(13)4-11)8(12)3-7(5)10/h2-3,9H,4,11-13H2,1H3/t9-/m1/s1
InChIKeyNMNWEJDRFBERDO-SECBINFHSA-N
MW183.23 g/mol
LogP0.67
Rot. Bonds2

About (1S)-1-(2-amino-4-fluoro-5-methylphenyl)ethane-1,2-diamine

(1S)-1-(2-amino-4-fluoro-5-methylphenyl)ethane-1,2-diamine (PubChem CID 130739605) has the molecular formula C9H14FN3 and a molecular weight of 183.23 g/mol. Its IUPAC name is (1S)-1-(2-amino-4-fluoro-5-methylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(2-amino-4-fluoro-5-methylphenyl)ethane-1,2-diamine
PubChem CID130739605
Molecular FormulaC9H14FN3
Molecular Weight183.23 g/mol
Exact Mass183.12
IUPAC Name(1S)-1-(2-amino-4-fluoro-5-methylphenyl)ethane-1,2-diamine
SMILESCc1cc([C@H](N)CN)c(N)cc1F
InChIInChI=1S/C9H14FN3/c1-5-2-6(9(13)4-11)8(12)3-7(5)10/h2-3,9H,4,11-13H2,1H3/t9-/m1/s1
InChIKeyNMNWEJDRFBERDO-SECBINFHSA-N
XLogP0.67
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-2-(4-amino-2-fluoro-5-methylphenyl)ethanol
CID 66513540
(1S)-2-amino-1-(2,5-difluoro-4-methylphenyl)ethanol
CID 83001188
1-(4-fluoro-2,5-dimethylphenyl)propan-1-amine
CID 131007811
4-fluoro-5-methyl-2-propan-2-ylaniline
CID 126643926
(1R)-1-(5-fluoro-2-methylphenyl)ethane-1,2-diamine;hydrochloride
CID 66517054
4-amino-2-[(1S)-1,2-diaminoethyl]-5-fluorophenol
CID 55273541
(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)ethane-1,2-diamine
CID 130731681
4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol
CID 130658833
1-(2,4-difluoro-5-methylphenyl)-3-methylbutan-1-amine
CID 79724390
1-(4-amino-2,6-difluorophenyl)ethane-1,2-diamine
CID 77130849
2-amino-1-(5-fluoro-2,4-dimethylphenyl)ethanol
CID 84769063
(1S)-1-(4-amino-2-fluorophenyl)ethane-1,2-diamine
CID 55275012

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-amino-4-fluoro-5-methylphenyl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(2-amino-4-fluoro-5-methylphenyl)ethane-1,2-diamine (CID 130739605) is (1S)-1-(2-amino-4-fluoro-5-methylphenyl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(2-amino-4-fluoro-5-methylphenyl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(2-amino-4-fluoro-5-methylphenyl)ethane-1,2-diamine is Cc1cc([C@H](N)CN)c(N)cc1F.
What is the InChIKey of (1S)-1-(2-amino-4-fluoro-5-methylphenyl)ethane-1,2-diamine?
The InChIKey is NMNWEJDRFBERDO-SECBINFHSA-N. The full InChI is InChI=1S/C9H14FN3/c1-5-2-6(9(13)4-11)8(12)3-7(5)10/h2-3,9H,4,11-13H2,1H3/t9-/m1/s1.
What are the key properties of (1S)-1-(2-amino-4-fluoro-5-methylphenyl)ethane-1,2-diamine?
(1S)-1-(2-amino-4-fluoro-5-methylphenyl)ethane-1,2-diamine has a molecular weight of 183.23 g/mol, XLogP of 0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-amino-4-fluoro-5-methylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 130739605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).