3-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine

C16H26ClNO — CID 81033129

IUPAC3-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCOc1ccc(Cl)cc1C(C)(C)CCNCC(C)C
InChIInChI=1S/C16H26ClNO/c1-12(2)11-18-9-8-16(3,4)14-10-13(17)6-7-15(14)19-5/h6-7,10,12,18H,8-9,11H2,1-5H3
InChIKeyJKFSQAISCOACTB-UHFFFAOYSA-N
MW283.84 g/mol
LogP4.26
Rot. Bonds7

About 3-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine

3-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine (PubChem CID 81033129) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
PubChem CID81033129
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC Name3-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
SMILESCOc1ccc(Cl)cc1C(C)(C)CCNCC(C)C
InChIInChI=1S/C16H26ClNO/c1-12(2)11-18-9-8-16(3,4)14-10-13(17)6-7-15(14)19-5/h6-7,10,12,18H,8-9,11H2,1-5H3
InChIKeyJKFSQAISCOACTB-UHFFFAOYSA-N
XLogP4.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-4-(2-methylpropylamino)butan-2-ol
CID 66002672
3-(5-chloro-2-methoxyphenyl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 81022246
3-(4,5-dimethoxy-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79837037
3-(4-chloro-3-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81033271
2-(2-methoxy-5-methylphenyl)-4-(2-methylpropylamino)butan-2-ol
CID 66003662
3-(2,5-difluorophenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79830832
2-(2-methoxyphenyl)-4-(2-methylpropylamino)butan-2-ol
CID 66002279
N'-[(5-chloro-2-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62592250
5-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine
CID 104544669
3-methyl-N-(2-methylpropyl)-3-(2,4,5-trifluorophenyl)butan-1-amine
CID 103304899
4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81034908
3-(5-fluoro-2-methylphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81035050

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine (CID 81033129) is 3-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine is COc1ccc(Cl)cc1C(C)(C)CCNCC(C)C.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
The InChIKey is JKFSQAISCOACTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-12(2)11-18-9-8-16(3,4)14-10-13(17)6-7-15(14)19-5/h6-7,10,12,18H,8-9,11H2,1-5H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine?
3-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine has a molecular weight of 283.84 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 81033129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).