1-(2-chloro-4-methylphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine

C17H28ClNO — CID 106868825

IUPAC1-(2-chloro-4-methylphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
SMILESCCOC(C(Cc1ccc(C)cc1Cl)NC)C(C)(C)C
InChIInChI=1S/C17H28ClNO/c1-7-20-16(17(3,4)5)15(19-6)11-13-9-8-12(2)10-14(13)18/h8-10,15-16,19H,7,11H2,1-6H3
InChIKeyPTYNTFQXRIBAQZ-UHFFFAOYSA-N
MW297.87 g/mol
LogP4.23
Rot. Bonds6

About 1-(2-chloro-4-methylphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine

1-(2-chloro-4-methylphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine (PubChem CID 106868825) has the molecular formula C17H28ClNO and a molecular weight of 297.87 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
PubChem CID106868825
Molecular FormulaC17H28ClNO
Molecular Weight297.87 g/mol
Exact Mass297.19
IUPAC Name1-(2-chloro-4-methylphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
SMILESCCOC(C(Cc1ccc(C)cc1Cl)NC)C(C)(C)C
InChIInChI=1S/C17H28ClNO/c1-7-20-16(17(3,4)5)15(19-6)11-13-9-8-12(2)10-14(13)18/h8-10,15-16,19H,7,11H2,1-6H3
InChIKeyPTYNTFQXRIBAQZ-UHFFFAOYSA-N
XLogP4.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.87
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
CID 116725530
[1-(2-chloro-4-methylphenyl)-3-methoxy-4,4-dimethylpentan-2-yl]hydrazine
CID 106871494
1-(2-chloro-4-methylphenyl)-4,4,4-trifluoro-N-methyl-3-(trifluoromethyl)butan-2-amine
CID 106867579
1-(3-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
CID 116725602
1-(2-bromophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
CID 116725632
1-(2-chloro-4-methylphenyl)-3-ethoxy-N,3-dimethylpentan-2-amine
CID 106868834
1-(2-chloro-4-methylphenyl)-3-ethoxy-N-ethylhexan-2-amine
CID 106868795
1-(2-chloro-4-methylphenyl)-3-ethoxy-N-propylhexan-2-amine
CID 106868796
1-(5-bromo-3-pyridinyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
CID 116725685
N-tert-butyl-2-[(2-chloro-4-methylphenyl)methyl]-3-methylbutan-1-amine
CID 106869454
1-(2-chloro-4-methylphenyl)-N,4-dimethylpentan-3-amine
CID 106864909
1-(2-chloro-4-methylphenyl)-3-ethoxypentan-2-ol
CID 106867571

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine (CID 106868825) is 1-(2-chloro-4-methylphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine is CCOC(C(Cc1ccc(C)cc1Cl)NC)C(C)(C)C.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine?
The InChIKey is PTYNTFQXRIBAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO/c1-7-20-16(17(3,4)5)15(19-6)11-13-9-8-12(2)10-14(13)18/h8-10,15-16,19H,7,11H2,1-6H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine?
1-(2-chloro-4-methylphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine has a molecular weight of 297.87 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine is sourced from PubChem (CID 106868825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).