2-[(3,5-dimethylphenyl)methyl]-N,3,3-trimethylbutan-1-amine

C16H27N — CID 83138801

IUPAC2-[(3,5-dimethylphenyl)methyl]-N,3,3-trimethylbutan-1-amine
SMILESCNCC(Cc1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C16H27N/c1-12-7-13(2)9-14(8-12)10-15(11-17-6)16(3,4)5/h7-9,15,17H,10-11H2,1-6H3
InChIKeyRMLQKRRWIWVUAS-UHFFFAOYSA-N
MW233.40 g/mol
LogP3.73
Rot. Bonds4

About 2-[(3,5-dimethylphenyl)methyl]-N,3,3-trimethylbutan-1-amine

2-[(3,5-dimethylphenyl)methyl]-N,3,3-trimethylbutan-1-amine (PubChem CID 83138801) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methyl]-N,3,3-trimethylbutan-1-amine.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methyl]-N,3,3-trimethylbutan-1-amine
PubChem CID83138801
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name2-[(3,5-dimethylphenyl)methyl]-N,3,3-trimethylbutan-1-amine
SMILESCNCC(Cc1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C16H27N/c1-12-7-13(2)9-14(8-12)10-15(11-17-6)16(3,4)5/h7-9,15,17H,10-11H2,1-6H3
InChIKeyRMLQKRRWIWVUAS-UHFFFAOYSA-N
XLogP3.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-[(3,5-dimethylphenyl)methyl]-3,3-dimethylbutyl]cyclopropanamine
CID 83138940
2-[(3,5-dimethylphenyl)methyl]-3,3-dimethylbutan-1-ol
CID 83138776
2-[(3,5-dimethylphenyl)methyl]-N,3-dimethylbutan-1-amine
CID 62529340
3-(3,5-dimethylphenyl)-N-methyl-2-phenylpropan-1-amine
CID 65430220
2-[(4-bromothiophen-2-yl)methyl]-N,3,3-trimethylbutan-1-amine
CID 83139108
3,3-dimethyl-1-(methylamino)butan-2-ol
CID 15635078
1-(3,5-dimethylphenyl)-3-methyl-4-(methylamino)butan-2-one
CID 116586729
1-(3,5-dimethylphenyl)-N,3,4-trimethylpentan-2-amine
CID 115800285
1,3-bis(3,5-dimethylphenyl)propan-2-ol
CID 63411020
1-(3,5-ditert-butylphenyl)-N-methylmethanamine;1-(3,5-dimethylphenyl)-N-methylmethanamine
CID 159168740
2-[(3-bromothiophen-2-yl)methyl]-N,3,3-trimethylbutan-1-amine
CID 83138413
(2R)-1-(3,5-dimethylphenyl)propan-2-ol
CID 93461855

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-N,3,3-trimethylbutan-1-amine?
The IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-N,3,3-trimethylbutan-1-amine (CID 83138801) is 2-[(3,5-dimethylphenyl)methyl]-N,3,3-trimethylbutan-1-amine.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methyl]-N,3,3-trimethylbutan-1-amine?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methyl]-N,3,3-trimethylbutan-1-amine is CNCC(Cc1cc(C)cc(C)c1)C(C)(C)C.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methyl]-N,3,3-trimethylbutan-1-amine?
The InChIKey is RMLQKRRWIWVUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-12-7-13(2)9-14(8-12)10-15(11-17-6)16(3,4)5/h7-9,15,17H,10-11H2,1-6H3.
What are the key properties of 2-[(3,5-dimethylphenyl)methyl]-N,3,3-trimethylbutan-1-amine?
2-[(3,5-dimethylphenyl)methyl]-N,3,3-trimethylbutan-1-amine has a molecular weight of 233.40 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methyl]-N,3,3-trimethylbutan-1-amine is sourced from PubChem (CID 83138801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).