1-chloro-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylmethanamine

C12H18ClNO — CID 116962055

IUPAC1-chloro-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylmethanamine
SMILESCNC(Cl)c1ccc(OC)c(C(C)C)c1
InChIInChI=1S/C12H18ClNO/c1-8(2)10-7-9(12(13)14-3)5-6-11(10)15-4/h5-8,12,14H,1-4H3
InChIKeyNUHXKVNYODKUDC-UHFFFAOYSA-N
MW227.73 g/mol
LogP3.28
Rot. Bonds4

About 1-chloro-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylmethanamine

1-chloro-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylmethanamine (PubChem CID 116962055) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 1-chloro-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-chloro-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylmethanamine
PubChem CID116962055
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name1-chloro-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylmethanamine
SMILESCNC(Cl)c1ccc(OC)c(C(C)C)c1
InChIInChI=1S/C12H18ClNO/c1-8(2)10-7-9(12(13)14-3)5-6-11(10)15-4/h5-8,12,14H,1-4H3
InChIKeyNUHXKVNYODKUDC-UHFFFAOYSA-N
XLogP3.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methanol
CID 116954636
3-amino-1-(4-methoxy-3-propan-2-ylphenyl)-1-(methylamino)propan-2-ol
CID 116957636
(2-methoxy-5-propan-2-ylphenyl)-(methylamino)methanol
CID 116954637
2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile
CID 116960530
3-(4-methoxy-3-propan-2-ylphenyl)-2-methyl-3-(methylamino)propanoic acid
CID 116953316
N'-ethyl-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylethane-1,2-diamine
CID 116950303
3-(4-methoxy-3-propan-2-ylphenyl)-2,2-dimethyl-3-(methylamino)propanenitrile
CID 116955693
1-chloro-1-(2,5-dimethoxyphenyl)-N-methylmethanamine
CID 116962039
3-(4-methoxy-3-propan-2-ylphenyl)-3-(methylamino)propanoic acid
CID 112518828
1-(5-bromo-2-methoxyphenyl)-1-chloro-N-methylmethanamine
CID 116962060
methane;1-methoxy-2,4-di(propan-2-yl)benzene;1-methyl-2,4-di(propan-2-yl)benzene
CID 158966469
N'-cyclopropyl-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylethane-1,2-diamine
CID 116950593

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylmethanamine?
The IUPAC name of 1-chloro-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylmethanamine (CID 116962055) is 1-chloro-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-chloro-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylmethanamine?
The canonical SMILES for 1-chloro-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylmethanamine is CNC(Cl)c1ccc(OC)c(C(C)C)c1.
What is the InChIKey of 1-chloro-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylmethanamine?
The InChIKey is NUHXKVNYODKUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-8(2)10-7-9(12(13)14-3)5-6-11(10)15-4/h5-8,12,14H,1-4H3.
What are the key properties of 1-chloro-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylmethanamine?
1-chloro-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylmethanamine has a molecular weight of 227.73 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylmethanamine is sourced from PubChem (CID 116962055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).