1-chloro-N-[(3-methoxyphenyl)methyl]-2-methylpropan-2-amine

C12H18ClNO — CID 65026569

IUPAC1-chloro-N-[(3-methoxyphenyl)methyl]-2-methylpropan-2-amine
SMILESCOc1cccc(CNC(C)(C)CCl)c1
InChIInChI=1S/C12H18ClNO/c1-12(2,9-13)14-8-10-5-4-6-11(7-10)15-3/h4-7,14H,8-9H2,1-3H3
InChIKeyAEACQOWVYKAJCO-UHFFFAOYSA-N
MW227.73 g/mol
LogP2.80
Rot. Bonds5

About 1-chloro-N-[(3-methoxyphenyl)methyl]-2-methylpropan-2-amine

1-chloro-N-[(3-methoxyphenyl)methyl]-2-methylpropan-2-amine (PubChem CID 65026569) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 1-chloro-N-[(3-methoxyphenyl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-chloro-N-[(3-methoxyphenyl)methyl]-2-methylpropan-2-amine
PubChem CID65026569
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name1-chloro-N-[(3-methoxyphenyl)methyl]-2-methylpropan-2-amine
SMILESCOc1cccc(CNC(C)(C)CCl)c1
InChIInChI=1S/C12H18ClNO/c1-12(2,9-13)14-8-10-5-4-6-11(7-10)15-3/h4-7,14H,8-9H2,1-3H3
InChIKeyAEACQOWVYKAJCO-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

3-(chloromethyl)-N-[(3-methoxyphenyl)methyl]pentan-3-amine
CID 65030147
1-chloro-N-[(4-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 65026790
3-ethyl-N-[(3-methoxyphenyl)methyl]pentan-3-amine
CID 65039406
1-(3-methoxyphenyl)-N,2-dimethylpropan-2-amine
CID 82125732
ethane;1-(3-methoxyphenyl)-N-methylmethanamine
CID 142908093
2-chloro-N-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]acetamide
CID 94691468
1-chloro-N-[(3-methoxyphenyl)methyl]propan-2-amine
CID 65025454
4-chloro-N-[(3-methoxyphenyl)methyl]aniline
CID 4681221
N-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]formamide
CID 121002353
2,4,5-trichloro-N-[(3-methoxyphenyl)methyl]aniline
CID 29266547
2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
CID 4839545
1-N-tert-butyl-2-N-[(3-methoxyphenyl)methyl]propane-1,2-diamine
CID 113407506

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(3-methoxyphenyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of 1-chloro-N-[(3-methoxyphenyl)methyl]-2-methylpropan-2-amine (CID 65026569) is 1-chloro-N-[(3-methoxyphenyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for 1-chloro-N-[(3-methoxyphenyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for 1-chloro-N-[(3-methoxyphenyl)methyl]-2-methylpropan-2-amine is COc1cccc(CNC(C)(C)CCl)c1.
What is the InChIKey of 1-chloro-N-[(3-methoxyphenyl)methyl]-2-methylpropan-2-amine?
The InChIKey is AEACQOWVYKAJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-12(2,9-13)14-8-10-5-4-6-11(7-10)15-3/h4-7,14H,8-9H2,1-3H3.
What are the key properties of 1-chloro-N-[(3-methoxyphenyl)methyl]-2-methylpropan-2-amine?
1-chloro-N-[(3-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-[(3-methoxyphenyl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 65026569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).