(2S)-2-amino-N-[(4-chloro-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride

C14H22Cl2N2O2 — CID 119779172

IUPAC(2S)-2-amino-N-[(4-chloro-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCOc1cc(Cl)ccc1CNC(=O)[C@@H](N)C(C)(C)C.Cl
InChIInChI=1S/C14H21ClN2O2.ClH/c1-14(2,3)12(16)13(18)17-8-9-5-6-10(15)7-11(9)19-4;/h5-7,12H,8,16H2,1-4H3,(H,17,18);1H/t12-;/m1./s1
InChIKeyPXECSFGSFPLQIN-UTONKHPSSA-N
MW321.25 g/mol
LogP2.76
Rot. Bonds4

About (2S)-2-amino-N-[(4-chloro-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride

(2S)-2-amino-N-[(4-chloro-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119779172) has the molecular formula C14H22Cl2N2O2 and a molecular weight of 321.25 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4-chloro-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4-chloro-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119779172
Molecular FormulaC14H22Cl2N2O2
Molecular Weight321.25 g/mol
Exact Mass320.11
IUPAC Name(2S)-2-amino-N-[(4-chloro-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCOc1cc(Cl)ccc1CNC(=O)[C@@H](N)C(C)(C)C.Cl
InChIInChI=1S/C14H21ClN2O2.ClH/c1-14(2,3)12(16)13(18)17-8-9-5-6-10(15)7-11(9)19-4;/h5-7,12H,8,16H2,1-4H3,(H,17,18);1H/t12-;/m1./s1
InChIKeyPXECSFGSFPLQIN-UTONKHPSSA-N
XLogP2.76
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 122065539
(2S)-2-amino-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119296049
1-amino-N-[(4-chloro-2-methoxyphenyl)methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119779146
(2S)-2-amino-N-[(2,4-difluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119708034
(2S)-2-amino-3,3-dimethyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride
CID 119733862
(2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119707921
(2R)-2-amino-3-(4-chloro-2-methoxyphenyl)propanoic acid
CID 96802774
7-amino-N-[(4-chloro-2-methoxyphenyl)methyl]heptanamide
CID 119779149
(2S)-2-amino-N-[[3,5-dichloro-2-(difluoromethoxy)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119810633
(2R)-2-amino-N-[[2-(difluoromethoxy)phenyl]methyl]-3,3-dimethylbutanamide
CID 103929683
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 76897904
(2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride
CID 119759025

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4-chloro-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(4-chloro-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride (CID 119779172) is (2S)-2-amino-N-[(4-chloro-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(4-chloro-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(4-chloro-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride is COc1cc(Cl)ccc1CNC(=O)[C@@H](N)C(C)(C)C.Cl.
What is the InChIKey of (2S)-2-amino-N-[(4-chloro-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is PXECSFGSFPLQIN-UTONKHPSSA-N. The full InChI is InChI=1S/C14H21ClN2O2.ClH/c1-14(2,3)12(16)13(18)17-8-9-5-6-10(15)7-11(9)19-4;/h5-7,12H,8,16H2,1-4H3,(H,17,18);1H/t12-;/m1./s1.
What are the key properties of (2S)-2-amino-N-[(4-chloro-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride?
(2S)-2-amino-N-[(4-chloro-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 321.25 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4-chloro-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119779172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).