2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propan-2-amine

C12H18ClNO2 — CID 19868328

IUPAC2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propan-2-amine
SMILESCOc1ccc(CNC(C)(C)Cl)cc1OC
InChIInChI=1S/C12H18ClNO2/c1-12(2,13)14-8-9-5-6-10(15-3)11(7-9)16-4/h5-7,14H,8H2,1-4H3
InChIKeyKGISHQHGJYUFMZ-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.77
Rot. Bonds5

About 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propan-2-amine

2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propan-2-amine (PubChem CID 19868328) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propan-2-amine.

Molecular Properties

Compound Name2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propan-2-amine
PubChem CID19868328
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propan-2-amine
SMILESCOc1ccc(CNC(C)(C)Cl)cc1OC
InChIInChI=1S/C12H18ClNO2/c1-12(2,13)14-8-9-5-6-10(15-3)11(7-9)16-4/h5-7,14H,8H2,1-4H3
InChIKeyKGISHQHGJYUFMZ-UHFFFAOYSA-N
XLogP2.77
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile
CID 28702633
N-[(3,4-dimethoxyphenyl)methyl]-2-methylpentan-2-amine
CID 113234422
2-N-[(3,4-dimethoxyphenyl)methyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115132665
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717191
3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65265256
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 60760640
N-[(3-methoxy-4-pentoxyphenyl)methyl]-2-methylpropan-2-amine
CID 54847727
N-[(3,4-dimethoxyphenyl)methyl]pyrimidin-2-amine
CID 2446536
6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 177395359
1-[5-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 63055789
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylpentan-2-amine
CID 115621687
1-N-[(3,4-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 964328

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propan-2-amine?
The IUPAC name of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propan-2-amine (CID 19868328) is 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propan-2-amine.
What is the SMILES notation for 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propan-2-amine?
The canonical SMILES for 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propan-2-amine is COc1ccc(CNC(C)(C)Cl)cc1OC.
What is the InChIKey of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propan-2-amine?
The InChIKey is KGISHQHGJYUFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-12(2,13)14-8-9-5-6-10(15-3)11(7-9)16-4/h5-7,14H,8H2,1-4H3.
What are the key properties of 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propan-2-amine?
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propan-2-amine has a molecular weight of 243.73 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propan-2-amine is sourced from PubChem (CID 19868328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).