4-(2,5-dimethylphenyl)-2,3-dimethyl-N-propylbutan-1-amine

C17H29N — CID 81016684

IUPAC4-(2,5-dimethylphenyl)-2,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNCC(C)C(C)Cc1cc(C)ccc1C
InChIInChI=1S/C17H29N/c1-6-9-18-12-16(5)15(4)11-17-10-13(2)7-8-14(17)3/h7-8,10,15-16,18H,6,9,11-12H2,1-5H3
InChIKeyLLXIPIDCLKHSTI-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.12
Rot. Bonds7

About 4-(2,5-dimethylphenyl)-2,3-dimethyl-N-propylbutan-1-amine

4-(2,5-dimethylphenyl)-2,3-dimethyl-N-propylbutan-1-amine (PubChem CID 81016684) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-2,3-dimethyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-2,3-dimethyl-N-propylbutan-1-amine
PubChem CID81016684
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name4-(2,5-dimethylphenyl)-2,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNCC(C)C(C)Cc1cc(C)ccc1C
InChIInChI=1S/C17H29N/c1-6-9-18-12-16(5)15(4)11-17-10-13(2)7-8-14(17)3/h7-8,10,15-16,18H,6,9,11-12H2,1-5H3
InChIKeyLLXIPIDCLKHSTI-UHFFFAOYSA-N
XLogP4.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.12
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

2-(3-bromo-2-methylpentyl)-1,4-dimethylbenzene
CID 63559949
2-[(2,5-dimethylphenyl)methyl]-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 63522399
2-[1-(2,5-dimethylphenyl)propan-2-yl]propane-1,3-diamine
CID 83928106
2,3-dimethyl-4-naphthalen-1-yl-N-propylbutan-1-amine
CID 81016240
2-[(2,5-dimethylphenyl)methyl]-3-methyl-N-propan-2-ylbutan-1-amine
CID 63522041
2-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine
CID 83139642
2-[(2,5-dimethylphenyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine
CID 83160491
1-(2,5-dimethylphenyl)-4-methyl-N-propylheptan-2-amine
CID 115845513
N-[1-cyclopropyl-2-(2,5-dimethylphenyl)ethyl]propan-1-amine
CID 61482130
3-(2,5-dimethylphenyl)-2-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 114899283
3-(2,4-dimethylphenyl)-2-phenyl-N-propylpropan-1-amine
CID 81027985
N-[2-(2,5-dimethylphenyl)-1-(3,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 81163554

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-2,3-dimethyl-N-propylbutan-1-amine?
The IUPAC name of 4-(2,5-dimethylphenyl)-2,3-dimethyl-N-propylbutan-1-amine (CID 81016684) is 4-(2,5-dimethylphenyl)-2,3-dimethyl-N-propylbutan-1-amine.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-2,3-dimethyl-N-propylbutan-1-amine?
The canonical SMILES for 4-(2,5-dimethylphenyl)-2,3-dimethyl-N-propylbutan-1-amine is CCCNCC(C)C(C)Cc1cc(C)ccc1C.
What is the InChIKey of 4-(2,5-dimethylphenyl)-2,3-dimethyl-N-propylbutan-1-amine?
The InChIKey is LLXIPIDCLKHSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-6-9-18-12-16(5)15(4)11-17-10-13(2)7-8-14(17)3/h7-8,10,15-16,18H,6,9,11-12H2,1-5H3.
What are the key properties of 4-(2,5-dimethylphenyl)-2,3-dimethyl-N-propylbutan-1-amine?
4-(2,5-dimethylphenyl)-2,3-dimethyl-N-propylbutan-1-amine has a molecular weight of 247.43 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-2,3-dimethyl-N-propylbutan-1-amine is sourced from PubChem (CID 81016684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).