(1R,2R)-3,3-dimethyl-1-phenylbutane-1,2-diamine;dihydrochloride

C12H22Cl2N2 — CID 53487564

IUPAC(1R,2R)-3,3-dimethyl-1-phenylbutane-1,2-diamine;dihydrochloride
SMILESCC(C)(C)[C@@H](N)[C@H](N)c1ccccc1.Cl.Cl
InChIInChI=1S/C12H20N2.2ClH/c1-12(2,3)11(14)10(13)9-7-5-4-6-8-9;;/h4-8,10-11H,13-14H2,1-3H3;2*1H/t10-,11+;;/m1../s1
InChIKeyFVSWXBHZFPVIKQ-OXPNAJOUSA-N
MW265.23 g/mol
LogP2.90
Rot. Bonds2

About (1R,2R)-3,3-dimethyl-1-phenylbutane-1,2-diamine;dihydrochloride

(1R,2R)-3,3-dimethyl-1-phenylbutane-1,2-diamine;dihydrochloride (PubChem CID 53487564) has the molecular formula C12H22Cl2N2 and a molecular weight of 265.23 g/mol. Its IUPAC name is (1R,2R)-3,3-dimethyl-1-phenylbutane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Name(1R,2R)-3,3-dimethyl-1-phenylbutane-1,2-diamine;dihydrochloride
PubChem CID53487564
Molecular FormulaC12H22Cl2N2
Molecular Weight265.23 g/mol
Exact Mass264.12
IUPAC Name(1R,2R)-3,3-dimethyl-1-phenylbutane-1,2-diamine;dihydrochloride
SMILESCC(C)(C)[C@@H](N)[C@H](N)c1ccccc1.Cl.Cl
InChIInChI=1S/C12H20N2.2ClH/c1-12(2,3)11(14)10(13)9-7-5-4-6-8-9;;/h4-8,10-11H,13-14H2,1-3H3;2*1H/t10-,11+;;/m1../s1
InChIKeyFVSWXBHZFPVIKQ-OXPNAJOUSA-N
XLogP2.90
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine
CID 69494037
[(1S)-1-amino-3,3-dimethyl-1-phenylbutan-2-yl]carbamic acid
CID 69021650
(1R,2R)-2-amino-1,2-diphenylethanol;hydrochloride
CID 145453159
(1R,2S)-2-(15N)azanyl-1,2-diphenylethanol
CID 11745978
(1S,2R)-2-amino-1,2-diphenylethanol
CID 719822
(2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid
CID 102133379
(1R,2S)-1-amino-1-(4-tert-butylphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171261579
(1S,2R)-1-amino-1-(4-tert-butylphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171267264
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
1,2,3-triphenylpropane-1,3-diamine
CID 67052848
4-(1-amino-2-phenylpropyl)phenol;hydrochloride
CID 67712087
3-amino-2-methyl-3-phenyl-N-(2-phenylpropan-2-yl)propanamide;hydrochloride
CID 119709318

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-3,3-dimethyl-1-phenylbutane-1,2-diamine;dihydrochloride?
The IUPAC name of (1R,2R)-3,3-dimethyl-1-phenylbutane-1,2-diamine;dihydrochloride (CID 53487564) is (1R,2R)-3,3-dimethyl-1-phenylbutane-1,2-diamine;dihydrochloride.
What is the SMILES notation for (1R,2R)-3,3-dimethyl-1-phenylbutane-1,2-diamine;dihydrochloride?
The canonical SMILES for (1R,2R)-3,3-dimethyl-1-phenylbutane-1,2-diamine;dihydrochloride is CC(C)(C)[C@@H](N)[C@H](N)c1ccccc1.Cl.Cl.
What is the InChIKey of (1R,2R)-3,3-dimethyl-1-phenylbutane-1,2-diamine;dihydrochloride?
The InChIKey is FVSWXBHZFPVIKQ-OXPNAJOUSA-N. The full InChI is InChI=1S/C12H20N2.2ClH/c1-12(2,3)11(14)10(13)9-7-5-4-6-8-9;;/h4-8,10-11H,13-14H2,1-3H3;2*1H/t10-,11+;;/m1../s1.
What are the key properties of (1R,2R)-3,3-dimethyl-1-phenylbutane-1,2-diamine;dihydrochloride?
(1R,2R)-3,3-dimethyl-1-phenylbutane-1,2-diamine;dihydrochloride has a molecular weight of 265.23 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-3,3-dimethyl-1-phenylbutane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 53487564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).