(1S)-1-(3-fluoro-4-methylphenyl)pentane-1,5-diamine

C12H19FN2 — CID 171223924

IUPAC(1S)-1-(3-fluoro-4-methylphenyl)pentane-1,5-diamine
SMILESCc1ccc([C@@H](N)CCCCN)cc1F
InChIInChI=1S/C12H19FN2/c1-9-5-6-10(8-11(9)13)12(15)4-2-3-7-14/h5-6,8,12H,2-4,7,14-15H2,1H3/t12-/m0/s1
InChIKeyWCVQHIZXECKAFL-LBPRGKRZSA-N
MW210.30 g/mol
LogP2.26
Rot. Bonds5

About (1S)-1-(3-fluoro-4-methylphenyl)pentane-1,5-diamine

(1S)-1-(3-fluoro-4-methylphenyl)pentane-1,5-diamine (PubChem CID 171223924) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is (1S)-1-(3-fluoro-4-methylphenyl)pentane-1,5-diamine.

Molecular Properties

Compound Name(1S)-1-(3-fluoro-4-methylphenyl)pentane-1,5-diamine
PubChem CID171223924
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name(1S)-1-(3-fluoro-4-methylphenyl)pentane-1,5-diamine
SMILESCc1ccc([C@@H](N)CCCCN)cc1F
InChIInChI=1S/C12H19FN2/c1-9-5-6-10(8-11(9)13)12(15)4-2-3-7-14/h5-6,8,12H,2-4,7,14-15H2,1H3/t12-/m0/s1
InChIKeyWCVQHIZXECKAFL-LBPRGKRZSA-N
XLogP2.26
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3,4-dimethylphenyl)pentane-1,5-diamine;hydrochloride
CID 171200476
(1R)-1-(3,4-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171210029
1-(3-fluoro-4-methylphenyl)-3-propan-2-yloxypropan-1-amine
CID 115002277
(1R)-1-(3-chloro-4-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171204415
4-ethoxy-1-(3-fluoro-4-methylphenyl)butan-1-amine
CID 107130391
1-(3-fluoro-4-methylphenyl)hex-4-yn-1-amine
CID 104804543
(1R)-1-(3-fluoro-4-methylphenyl)pent-4-en-1-amine;hydrochloride
CID 171204371
(1R)-1-(3-bromo-4-methylphenyl)butane-1,4-diamine
CID 171203884
(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171229067
(1R)-1-(4-fluoro-3-methoxyphenyl)pentane-1,5-diamine
CID 171205855
(1R)-1-(5-fluoro-2-methylphenyl)pentane-1,5-diamine
CID 171204385
(1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171229550

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluoro-4-methylphenyl)pentane-1,5-diamine?
The IUPAC name of (1S)-1-(3-fluoro-4-methylphenyl)pentane-1,5-diamine (CID 171223924) is (1S)-1-(3-fluoro-4-methylphenyl)pentane-1,5-diamine.
What is the SMILES notation for (1S)-1-(3-fluoro-4-methylphenyl)pentane-1,5-diamine?
The canonical SMILES for (1S)-1-(3-fluoro-4-methylphenyl)pentane-1,5-diamine is Cc1ccc([C@@H](N)CCCCN)cc1F.
What is the InChIKey of (1S)-1-(3-fluoro-4-methylphenyl)pentane-1,5-diamine?
The InChIKey is WCVQHIZXECKAFL-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H19FN2/c1-9-5-6-10(8-11(9)13)12(15)4-2-3-7-14/h5-6,8,12H,2-4,7,14-15H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-1-(3-fluoro-4-methylphenyl)pentane-1,5-diamine?
(1S)-1-(3-fluoro-4-methylphenyl)pentane-1,5-diamine has a molecular weight of 210.30 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluoro-4-methylphenyl)pentane-1,5-diamine is sourced from PubChem (CID 171223924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).