1-(2,5-dichlorophenyl)-2-methoxy-3-methylbutan-1-amine

C12H17Cl2NO — CID 116719639

IUPAC1-(2,5-dichlorophenyl)-2-methoxy-3-methylbutan-1-amine
SMILESCOC(C(C)C)C(N)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H17Cl2NO/c1-7(2)12(16-3)11(15)9-6-8(13)4-5-10(9)14/h4-7,11-12H,15H2,1-3H3
InChIKeySVVMELCOKROGDQ-UHFFFAOYSA-N
MW262.18 g/mol
LogP3.66
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-2-methoxy-3-methylbutan-1-amine

1-(2,5-dichlorophenyl)-2-methoxy-3-methylbutan-1-amine (PubChem CID 116719639) has the molecular formula C12H17Cl2NO and a molecular weight of 262.18 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-2-methoxy-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-2-methoxy-3-methylbutan-1-amine
PubChem CID116719639
Molecular FormulaC12H17Cl2NO
Molecular Weight262.18 g/mol
Exact Mass261.07
IUPAC Name1-(2,5-dichlorophenyl)-2-methoxy-3-methylbutan-1-amine
SMILESCOC(C(C)C)C(N)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H17Cl2NO/c1-7(2)12(16-3)11(15)9-6-8(13)4-5-10(9)14/h4-7,11-12H,15H2,1-3H3
InChIKeySVVMELCOKROGDQ-UHFFFAOYSA-N
XLogP3.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(1S,2R)-1-amino-1-(2,5-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride
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[1-(2,5-dichlorophenyl)-2,2-dimethoxyethyl]hydrazine
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(1S)-1-(2,5-dichlorophenyl)propan-1-amine
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3-(1-amino-2-methylpropyl)-4-chloroaniline
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CID 43378974
3-[(1R)-1-amino-2-methylpropyl]-4-chlorobenzonitrile
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CID 43131038

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-2-methoxy-3-methylbutan-1-amine?
The IUPAC name of 1-(2,5-dichlorophenyl)-2-methoxy-3-methylbutan-1-amine (CID 116719639) is 1-(2,5-dichlorophenyl)-2-methoxy-3-methylbutan-1-amine.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-2-methoxy-3-methylbutan-1-amine?
The canonical SMILES for 1-(2,5-dichlorophenyl)-2-methoxy-3-methylbutan-1-amine is COC(C(C)C)C(N)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-2-methoxy-3-methylbutan-1-amine?
The InChIKey is SVVMELCOKROGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO/c1-7(2)12(16-3)11(15)9-6-8(13)4-5-10(9)14/h4-7,11-12H,15H2,1-3H3.
What are the key properties of 1-(2,5-dichlorophenyl)-2-methoxy-3-methylbutan-1-amine?
1-(2,5-dichlorophenyl)-2-methoxy-3-methylbutan-1-amine has a molecular weight of 262.18 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-2-methoxy-3-methylbutan-1-amine is sourced from PubChem (CID 116719639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).