N-[1-(3,4-dimethylphenyl)ethyl]-2,4,4-trimethylpentan-2-amine

C18H31N — CID 43731155

IUPACN-[1-(3,4-dimethylphenyl)ethyl]-2,4,4-trimethylpentan-2-amine
SMILESCc1ccc(C(C)NC(C)(C)CC(C)(C)C)cc1C
InChIInChI=1S/C18H31N/c1-13-9-10-16(11-14(13)2)15(3)19-18(7,8)12-17(4,5)6/h9-11,15,19H,12H2,1-8H3
InChIKeyYRRHKAGYUMKHJY-UHFFFAOYSA-N
MW261.45 g/mol
LogP5.17
Rot. Bonds4

About N-[1-(3,4-dimethylphenyl)ethyl]-2,4,4-trimethylpentan-2-amine

N-[1-(3,4-dimethylphenyl)ethyl]-2,4,4-trimethylpentan-2-amine (PubChem CID 43731155) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)ethyl]-2,4,4-trimethylpentan-2-amine.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)ethyl]-2,4,4-trimethylpentan-2-amine
PubChem CID43731155
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC NameN-[1-(3,4-dimethylphenyl)ethyl]-2,4,4-trimethylpentan-2-amine
SMILESCc1ccc(C(C)NC(C)(C)CC(C)(C)C)cc1C
InChIInChI=1S/C18H31N/c1-13-9-10-16(11-14(13)2)15(3)19-18(7,8)12-17(4,5)6/h9-11,15,19H,12H2,1-8H3
InChIKeyYRRHKAGYUMKHJY-UHFFFAOYSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(3,4-dimethylphenyl)ethyl]-2,3,3-trimethylbutan-1-amine
CID 83143106
2,4,4-trimethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine
CID 43731079
2-[1-(3,4-dimethylphenyl)ethyl]-1,1-dimethylhydrazine
CID 83004020
(2R)-2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]propan-1-ol
CID 93082546
N-[1-(3,4-dimethylphenyl)ethyl]-2,2-difluoroethanamine
CID 115405623
4-(1-chloro-3,3-dimethylbutyl)-1,2-dimethylbenzene
CID 63430869
1-(3,4-dimethylphenyl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 61324694
N-[1-(3,4-dimethylphenyl)ethyl]-2-ethylcyclopropan-1-amine
CID 103783786
1-(3,4-dimethylphenyl)-N-ethyl-3,3-dimethylbutan-1-amine
CID 43487984
N-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine
CID 115566559
N-[1-(3,4-dimethylphenyl)ethyl]-4-methylaniline
CID 43094074
1,2-dimethyl-4-propan-2-ylbenzene;ethane
CID 142019921

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2,4,4-trimethylpentan-2-amine?
The IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-2,4,4-trimethylpentan-2-amine (CID 43731155) is N-[1-(3,4-dimethylphenyl)ethyl]-2,4,4-trimethylpentan-2-amine.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)ethyl]-2,4,4-trimethylpentan-2-amine?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)ethyl]-2,4,4-trimethylpentan-2-amine is Cc1ccc(C(C)NC(C)(C)CC(C)(C)C)cc1C.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)ethyl]-2,4,4-trimethylpentan-2-amine?
The InChIKey is YRRHKAGYUMKHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N/c1-13-9-10-16(11-14(13)2)15(3)19-18(7,8)12-17(4,5)6/h9-11,15,19H,12H2,1-8H3.
What are the key properties of N-[1-(3,4-dimethylphenyl)ethyl]-2,4,4-trimethylpentan-2-amine?
N-[1-(3,4-dimethylphenyl)ethyl]-2,4,4-trimethylpentan-2-amine has a molecular weight of 261.45 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)ethyl]-2,4,4-trimethylpentan-2-amine is sourced from PubChem (CID 43731155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).