N-[(4-chloro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine

C14H22ClNO — CID 104854261

IUPACN-[(4-chloro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
SMILESCOCC(NCc1ccc(Cl)cc1C)C(C)C
InChIInChI=1S/C14H22ClNO/c1-10(2)14(9-17-4)16-8-12-5-6-13(15)7-11(12)3/h5-7,10,14,16H,8-9H2,1-4H3
InChIKeyHAUJNXHZLBVQRJ-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.41
Rot. Bonds6

About N-[(4-chloro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine

N-[(4-chloro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine (PubChem CID 104854261) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is N-[(4-chloro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
PubChem CID104854261
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC NameN-[(4-chloro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
SMILESCOCC(NCc1ccc(Cl)cc1C)C(C)C
InChIInChI=1S/C14H22ClNO/c1-10(2)14(9-17-4)16-8-12-5-6-13(15)7-11(12)3/h5-7,10,14,16H,8-9H2,1-4H3
InChIKeyHAUJNXHZLBVQRJ-UHFFFAOYSA-N
XLogP3.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chloro-2-methylphenyl)methyl]-4-methoxybutan-2-amine
CID 104854106
N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65048786
3-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentan-1-ol
CID 104854271
1-methoxy-3-methyl-N-[(3-methyl-4-pyridinyl)methyl]butan-2-amine
CID 114698943
2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol
CID 104854266
N-[(3-chlorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65050293
N-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65049646
N-[(4-chloro-2-methylphenyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 104853881
methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate
CID 103275372
(2R)-2-[(4-chloro-2-methylphenyl)methylamino]-N-methylpropanamide
CID 91660689
1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methoxypropan-2-amine
CID 106180822
3-[(4-chloro-2-methylphenyl)methylamino]butanamide
CID 104854330

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine?
The IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine (CID 104854261) is N-[(4-chloro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine.
What is the SMILES notation for N-[(4-chloro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine?
The canonical SMILES for N-[(4-chloro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine is COCC(NCc1ccc(Cl)cc1C)C(C)C.
What is the InChIKey of N-[(4-chloro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine?
The InChIKey is HAUJNXHZLBVQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-10(2)14(9-17-4)16-8-12-5-6-13(15)7-11(12)3/h5-7,10,14,16H,8-9H2,1-4H3.
What are the key properties of N-[(4-chloro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine?
N-[(4-chloro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine has a molecular weight of 255.79 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine is sourced from PubChem (CID 104854261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).