5-(2-chloro-4,5-dimethylphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine

C18H30ClN — CID 115485089

IUPAC5-(2-chloro-4,5-dimethylphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine
SMILESCc1cc(Cl)c(CCC(C)CCNCC(C)C)cc1C
InChIInChI=1S/C18H30ClN/c1-13(2)12-20-9-8-14(3)6-7-17-10-15(4)16(5)11-18(17)19/h10-11,13-14,20H,6-9,12H2,1-5H3
InChIKeyVOCOJLGUESVMRH-UHFFFAOYSA-N
MW295.90 g/mol
LogP5.16
Rot. Bonds8

About 5-(2-chloro-4,5-dimethylphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine

5-(2-chloro-4,5-dimethylphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine (PubChem CID 115485089) has the molecular formula C18H30ClN and a molecular weight of 295.90 g/mol. Its IUPAC name is 5-(2-chloro-4,5-dimethylphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine.

Molecular Properties

Compound Name5-(2-chloro-4,5-dimethylphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine
PubChem CID115485089
Molecular FormulaC18H30ClN
Molecular Weight295.90 g/mol
Exact Mass295.21
IUPAC Name5-(2-chloro-4,5-dimethylphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine
SMILESCc1cc(Cl)c(CCC(C)CCNCC(C)C)cc1C
InChIInChI=1S/C18H30ClN/c1-13(2)12-20-9-8-14(3)6-7-17-10-15(4)16(5)11-18(17)19/h10-11,13-14,20H,6-9,12H2,1-5H3
InChIKeyVOCOJLGUESVMRH-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.90
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-dichlorophenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine
CID 65303779
5-(2,5-dimethylphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine
CID 65305044
5-(5-chloro-2-methoxyphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine
CID 104544669
4-(5-fluoro-2-methylphenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 105375543
5-(3,4-diethylphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine
CID 115483386
4-(2-chloro-4-fluorophenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 64665030
5-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methyl-N-propylpentan-1-amine
CID 65303776
3-methyl-N-(2-methylpropyl)-4-(2,4,6-trimethylphenyl)butan-1-amine
CID 81015450
4-(3,4-dichlorophenyl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 81018871
5-(2,4-dichlorophenyl)-N-(2-methoxyethyl)-3-methylpentan-1-amine
CID 65303796
5-(2-chloro-4-methoxyphenyl)-N-ethyl-3-methylpentan-1-amine
CID 65304123
3-methyl-N-(2-methylpropyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-amine
CID 65305015

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4,5-dimethylphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine?
The IUPAC name of 5-(2-chloro-4,5-dimethylphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine (CID 115485089) is 5-(2-chloro-4,5-dimethylphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine.
What is the SMILES notation for 5-(2-chloro-4,5-dimethylphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine?
The canonical SMILES for 5-(2-chloro-4,5-dimethylphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine is Cc1cc(Cl)c(CCC(C)CCNCC(C)C)cc1C.
What is the InChIKey of 5-(2-chloro-4,5-dimethylphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine?
The InChIKey is VOCOJLGUESVMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN/c1-13(2)12-20-9-8-14(3)6-7-17-10-15(4)16(5)11-18(17)19/h10-11,13-14,20H,6-9,12H2,1-5H3.
What are the key properties of 5-(2-chloro-4,5-dimethylphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine?
5-(2-chloro-4,5-dimethylphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine has a molecular weight of 295.90 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4,5-dimethylphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine is sourced from PubChem (CID 115485089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).