1-chloro-N-[(4-methoxyphenyl)methyl]-2-methylpropan-2-amine

C12H18ClNO — CID 65026790

IUPAC1-chloro-N-[(4-methoxyphenyl)methyl]-2-methylpropan-2-amine
SMILESCOc1ccc(CNC(C)(C)CCl)cc1
InChIInChI=1S/C12H18ClNO/c1-12(2,9-13)14-8-10-4-6-11(15-3)7-5-10/h4-7,14H,8-9H2,1-3H3
InChIKeyMWYSETDYMBZQGN-UHFFFAOYSA-N
MW227.73 g/mol
LogP2.80
Rot. Bonds5

About 1-chloro-N-[(4-methoxyphenyl)methyl]-2-methylpropan-2-amine

1-chloro-N-[(4-methoxyphenyl)methyl]-2-methylpropan-2-amine (PubChem CID 65026790) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 1-chloro-N-[(4-methoxyphenyl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-chloro-N-[(4-methoxyphenyl)methyl]-2-methylpropan-2-amine
PubChem CID65026790
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name1-chloro-N-[(4-methoxyphenyl)methyl]-2-methylpropan-2-amine
SMILESCOc1ccc(CNC(C)(C)CCl)cc1
InChIInChI=1S/C12H18ClNO/c1-12(2,9-13)14-8-10-4-6-11(15-3)7-5-10/h4-7,14H,8-9H2,1-3H3
InChIKeyMWYSETDYMBZQGN-UHFFFAOYSA-N
XLogP2.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride
CID 6458035
N-[(4-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17331447
2-[(4-methoxyphenyl)methylamino]-2-methylpropanamide
CID 61212921
N'-tert-butyl-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 54807228
1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine;dihydrochloride
CID 67859421
1-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-2-methylpropan-2-amine
CID 65026847
2-[(4-methoxyphenyl)methylamino]-2-methylpentanoic acid
CID 43619594
methyl (2R)-3-fluoro-2-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 100979816
1-chloro-N-[(3,5-dimethylphenyl)methyl]-2-methylpropan-2-amine
CID 65026563
N-[(4-ethoxyphenyl)methyl]-2-methylbutan-2-amine
CID 17206624
ethane;N-iodo-1-(4-methoxyphenyl)methanamine
CID 142382613
3,5-dichloro-N-[(4-methoxyphenyl)methyl]aniline
CID 23994439

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(4-methoxyphenyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of 1-chloro-N-[(4-methoxyphenyl)methyl]-2-methylpropan-2-amine (CID 65026790) is 1-chloro-N-[(4-methoxyphenyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for 1-chloro-N-[(4-methoxyphenyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for 1-chloro-N-[(4-methoxyphenyl)methyl]-2-methylpropan-2-amine is COc1ccc(CNC(C)(C)CCl)cc1.
What is the InChIKey of 1-chloro-N-[(4-methoxyphenyl)methyl]-2-methylpropan-2-amine?
The InChIKey is MWYSETDYMBZQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-12(2,9-13)14-8-10-4-6-11(15-3)7-5-10/h4-7,14H,8-9H2,1-3H3.
What are the key properties of 1-chloro-N-[(4-methoxyphenyl)methyl]-2-methylpropan-2-amine?
1-chloro-N-[(4-methoxyphenyl)methyl]-2-methylpropan-2-amine has a molecular weight of 227.73 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(4-methoxyphenyl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 65026790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).