2-[(3,4-dimethylphenyl)methyl]-N-propylpentan-1-amine

C17H29N — CID 63497107

IUPAC2-[(3,4-dimethylphenyl)methyl]-N-propylpentan-1-amine
SMILESCCCNCC(CCC)Cc1ccc(C)c(C)c1
InChIInChI=1S/C17H29N/c1-5-7-17(13-18-10-6-2)12-16-9-8-14(3)15(4)11-16/h8-9,11,17-18H,5-7,10,12-13H2,1-4H3
InChIKeyBCVHIKZRPPELTQ-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.26
Rot. Bonds8

About 2-[(3,4-dimethylphenyl)methyl]-N-propylpentan-1-amine

2-[(3,4-dimethylphenyl)methyl]-N-propylpentan-1-amine (PubChem CID 63497107) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methyl]-N-propylpentan-1-amine.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methyl]-N-propylpentan-1-amine
PubChem CID63497107
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name2-[(3,4-dimethylphenyl)methyl]-N-propylpentan-1-amine
SMILESCCCNCC(CCC)Cc1ccc(C)c(C)c1
InChIInChI=1S/C17H29N/c1-5-7-17(13-18-10-6-2)12-16-9-8-14(3)15(4)11-16/h8-9,11,17-18H,5-7,10,12-13H2,1-4H3
InChIKeyBCVHIKZRPPELTQ-UHFFFAOYSA-N
XLogP4.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.26
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

N-[2-[(3,4-dimethylphenyl)methyl]pentyl]cyclopropanamine
CID 62528938
2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine
CID 55197357
4-(2-ethylbutyl)-1,2-dimethylbenzene
CID 91377891
N-ethyl-2-[(4-iodophenyl)methyl]pentan-1-amine
CID 65488916
N,2-dipropylpentan-1-amine
CID 62530512
4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine
CID 62515732
2-benzyl-3-phenyl-N-propylpropan-1-amine
CID 62530255
2-[(3-bromo-4-methoxyphenyl)methyl]-N-propylbutan-1-amine
CID 62531151
2-[(3-bromophenyl)methyl]-N-propylheptan-1-amine
CID 63521929
[1-(3,4-dimethylphenyl)-3-propylhexan-2-yl]hydrazine
CID 105289972
1-(3,4-dimethylphenyl)-N-ethyl-3-propylhexan-2-amine
CID 82986935
2-benzyl-N-propylheptan-1-amine
CID 63496184

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-N-propylpentan-1-amine?
The IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-N-propylpentan-1-amine (CID 63497107) is 2-[(3,4-dimethylphenyl)methyl]-N-propylpentan-1-amine.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methyl]-N-propylpentan-1-amine?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methyl]-N-propylpentan-1-amine is CCCNCC(CCC)Cc1ccc(C)c(C)c1.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methyl]-N-propylpentan-1-amine?
The InChIKey is BCVHIKZRPPELTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-5-7-17(13-18-10-6-2)12-16-9-8-14(3)15(4)11-16/h8-9,11,17-18H,5-7,10,12-13H2,1-4H3.
What are the key properties of 2-[(3,4-dimethylphenyl)methyl]-N-propylpentan-1-amine?
2-[(3,4-dimethylphenyl)methyl]-N-propylpentan-1-amine has a molecular weight of 247.43 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methyl]-N-propylpentan-1-amine is sourced from PubChem (CID 63497107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).