(1R)-1-(4-fluoro-2-methylphenyl)pentane-1,5-diamine;hydrochloride

C12H20ClFN2 — CID 171201812

IUPAC(1R)-1-(4-fluoro-2-methylphenyl)pentane-1,5-diamine;hydrochloride
SMILESCc1cc(F)ccc1[C@H](N)CCCCN.Cl
InChIInChI=1S/C12H19FN2.ClH/c1-9-8-10(13)5-6-11(9)12(15)4-2-3-7-14;/h5-6,8,12H,2-4,7,14-15H2,1H3;1H/t12-;/m1./s1
InChIKeyAXGHRLQHMCUTHW-UTONKHPSSA-N
MW246.76 g/mol
LogP2.68
Rot. Bonds5

About (1R)-1-(4-fluoro-2-methylphenyl)pentane-1,5-diamine;hydrochloride

(1R)-1-(4-fluoro-2-methylphenyl)pentane-1,5-diamine;hydrochloride (PubChem CID 171201812) has the molecular formula C12H20ClFN2 and a molecular weight of 246.76 g/mol. Its IUPAC name is (1R)-1-(4-fluoro-2-methylphenyl)pentane-1,5-diamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(4-fluoro-2-methylphenyl)pentane-1,5-diamine;hydrochloride
PubChem CID171201812
Molecular FormulaC12H20ClFN2
Molecular Weight246.76 g/mol
Exact Mass246.13
IUPAC Name(1R)-1-(4-fluoro-2-methylphenyl)pentane-1,5-diamine;hydrochloride
SMILESCc1cc(F)ccc1[C@H](N)CCCCN.Cl
InChIInChI=1S/C12H19FN2.ClH/c1-9-8-10(13)5-6-11(9)12(15)4-2-3-7-14;/h5-6,8,12H,2-4,7,14-15H2,1H3;1H/t12-;/m1./s1
InChIKeyAXGHRLQHMCUTHW-UTONKHPSSA-N
XLogP2.68
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.76
LogP ≤ 52.68
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-(5-fluoro-2-methylphenyl)pentane-1,5-diamine
CID 171204385
(1R)-1-(2,4-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171199026
(1S)-1-(4-fluoro-2-methylphenyl)butan-1-amine;hydrochloride
CID 171221352
(1S)-1-(2,5-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171223814
(3R)-3-amino-3-(4-fluoro-2-methylphenyl)propan-1-ol
CID 55264636
(1R)-1-(2,5-difluorophenyl)pentane-1,5-diamine
CID 171204239
(1R)-1-(2-chloro-4-fluorophenyl)pentane-1,5-diamine
CID 171204201
(1S)-1-(2-chloro-5-fluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171224188
(1S)-1-(4-fluoro-2-methoxyphenyl)pentane-1,5-diamine
CID 171224881
1-(4-fluoro-2-methylphenyl)propan-1-amine
CID 62790852
(1R)-1-(2-chloro-5-fluorophenyl)pentane-1,5-diamine
CID 171204613
(1S)-1-(2-chloro-5-fluorophenyl)pentane-1,5-diamine
CID 171224187

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-fluoro-2-methylphenyl)pentane-1,5-diamine;hydrochloride?
The IUPAC name of (1R)-1-(4-fluoro-2-methylphenyl)pentane-1,5-diamine;hydrochloride (CID 171201812) is (1R)-1-(4-fluoro-2-methylphenyl)pentane-1,5-diamine;hydrochloride.
What is the SMILES notation for (1R)-1-(4-fluoro-2-methylphenyl)pentane-1,5-diamine;hydrochloride?
The canonical SMILES for (1R)-1-(4-fluoro-2-methylphenyl)pentane-1,5-diamine;hydrochloride is Cc1cc(F)ccc1[C@H](N)CCCCN.Cl.
What is the InChIKey of (1R)-1-(4-fluoro-2-methylphenyl)pentane-1,5-diamine;hydrochloride?
The InChIKey is AXGHRLQHMCUTHW-UTONKHPSSA-N. The full InChI is InChI=1S/C12H19FN2.ClH/c1-9-8-10(13)5-6-11(9)12(15)4-2-3-7-14;/h5-6,8,12H,2-4,7,14-15H2,1H3;1H/t12-;/m1./s1.
What are the key properties of (1R)-1-(4-fluoro-2-methylphenyl)pentane-1,5-diamine;hydrochloride?
(1R)-1-(4-fluoro-2-methylphenyl)pentane-1,5-diamine;hydrochloride has a molecular weight of 246.76 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-fluoro-2-methylphenyl)pentane-1,5-diamine;hydrochloride is sourced from PubChem (CID 171201812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).