3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butan-1-amine

C17H29N — CID 63438479

IUPAC3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butan-1-amine
SMILESCC(C)c1ccc(C(C)NCCC(C)(C)C)cc1
InChIInChI=1S/C17H29N/c1-13(2)15-7-9-16(10-8-15)14(3)18-12-11-17(4,5)6/h7-10,13-14,18H,11-12H2,1-6H3
InChIKeyIRVLHSPHXMMPOO-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.90
Rot. Bonds5

About 3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butan-1-amine

3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butan-1-amine (PubChem CID 63438479) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butan-1-amine
PubChem CID63438479
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butan-1-amine
SMILESCC(C)c1ccc(C(C)NCCC(C)(C)C)cc1
InChIInChI=1S/C17H29N/c1-13(2)15-7-9-16(10-8-15)14(3)18-12-11-17(4,5)6/h7-10,13-14,18H,11-12H2,1-6H3
InChIKeyIRVLHSPHXMMPOO-UHFFFAOYSA-N
XLogP4.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(1R)-1-(4-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81356230
3,3-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]butan-1-amine
CID 55155806
3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 113260560
N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81366429
4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 115676311
N-[1-(5-chlorothiophen-2-yl)ethyl]-3,3-dimethylbutan-1-amine
CID 61469472
3,3-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine
CID 81398667
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylpentan-1-amine
CID 114209430
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60697208
3,3-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine
CID 61473830
4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbutan-2-ol
CID 81348060
N-(2-methylsulfinylethyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 115720610

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butan-1-amine (CID 63438479) is 3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butan-1-amine is CC(C)c1ccc(C(C)NCCC(C)(C)C)cc1.
What is the InChIKey of 3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butan-1-amine?
The InChIKey is IRVLHSPHXMMPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-13(2)15-7-9-16(10-8-15)14(3)18-12-11-17(4,5)6/h7-10,13-14,18H,11-12H2,1-6H3.
What are the key properties of 3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butan-1-amine?
3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butan-1-amine has a molecular weight of 247.43 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butan-1-amine is sourced from PubChem (CID 63438479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).