2-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine

C18H31N — CID 83139809

IUPAC2-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNCC(Cc1c(C)cccc1C)C(C)(C)C
InChIInChI=1S/C18H31N/c1-7-11-19-13-16(18(4,5)6)12-17-14(2)9-8-10-15(17)3/h8-10,16,19H,7,11-13H2,1-6H3
InChIKeyMPTDQVNIDUFFFY-UHFFFAOYSA-N
MW261.45 g/mol
LogP4.51
Rot. Bonds6

About 2-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine

2-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine (PubChem CID 83139809) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 2-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
PubChem CID83139809
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name2-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNCC(Cc1c(C)cccc1C)C(C)(C)C
InChIInChI=1S/C18H31N/c1-7-11-19-13-16(18(4,5)6)12-17-14(2)9-8-10-15(17)3/h8-10,16,19H,7,11-13H2,1-6H3
InChIKeyMPTDQVNIDUFFFY-UHFFFAOYSA-N
XLogP4.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.45
LogP ≤ 54.51
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-[(2,3-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
CID 107309806
3,3-dimethyl-N-propyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 83141197
2-tert-butyl-N-propylhexan-1-amine
CID 83138918
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
CID 83139603
2-[(2,4-dichlorophenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine
CID 83138820
3-(2,3-dimethylphenyl)-2-methyl-N-propylpropan-1-amine
CID 64665620
3-methyl-2-(propylaminomethyl)phenol
CID 142457021
2-(2,6-dimethylphenoxy)-N-propylpropan-1-amine
CID 54798323
N'-(2,6-dimethylphenyl)-N-propylethane-1,2-diamine
CID 54809643
1-(2,6-dimethylphenyl)-N-propylheptan-2-amine
CID 105024635
3,3-dimethyl-N-propyl-2-(2-thiophen-3-ylethyl)butan-1-amine
CID 83139408
3,3-dimethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propylbutan-1-amine
CID 83141199

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine?
The IUPAC name of 2-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine (CID 83139809) is 2-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine?
The canonical SMILES for 2-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine is CCCNCC(Cc1c(C)cccc1C)C(C)(C)C.
What is the InChIKey of 2-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine?
The InChIKey is MPTDQVNIDUFFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N/c1-7-11-19-13-16(18(4,5)6)12-17-14(2)9-8-10-15(17)3/h8-10,16,19H,7,11-13H2,1-6H3.
What are the key properties of 2-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine?
2-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine has a molecular weight of 261.45 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylphenyl)methyl]-3,3-dimethyl-N-propylbutan-1-amine is sourced from PubChem (CID 83139809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).