3-phenyl-N-[(2,4,5-trimethylphenyl)methyl]butan-1-amine

C20H27N — CID 63462579

IUPAC3-phenyl-N-[(2,4,5-trimethylphenyl)methyl]butan-1-amine
SMILESCc1cc(C)c(CNCCC(C)c2ccccc2)cc1C
InChIInChI=1S/C20H27N/c1-15(19-8-6-5-7-9-19)10-11-21-14-20-13-17(3)16(2)12-18(20)4/h5-9,12-13,15,21H,10-11,14H2,1-4H3
InChIKeyJUDVNGCSHHADDV-UHFFFAOYSA-N
MW281.44 g/mol
LogP4.90
Rot. Bonds6

About 3-phenyl-N-[(2,4,5-trimethylphenyl)methyl]butan-1-amine

3-phenyl-N-[(2,4,5-trimethylphenyl)methyl]butan-1-amine (PubChem CID 63462579) has the molecular formula C20H27N and a molecular weight of 281.44 g/mol. Its IUPAC name is 3-phenyl-N-[(2,4,5-trimethylphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name3-phenyl-N-[(2,4,5-trimethylphenyl)methyl]butan-1-amine
PubChem CID63462579
Molecular FormulaC20H27N
Molecular Weight281.44 g/mol
Exact Mass281.21
IUPAC Name3-phenyl-N-[(2,4,5-trimethylphenyl)methyl]butan-1-amine
SMILESCc1cc(C)c(CNCCC(C)c2ccccc2)cc1C
InChIInChI=1S/C20H27N/c1-15(19-8-6-5-7-9-19)10-11-21-14-20-13-17(3)16(2)12-18(20)4/h5-9,12-13,15,21H,10-11,14H2,1-4H3
InChIKeyJUDVNGCSHHADDV-UHFFFAOYSA-N
XLogP4.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.90
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-[(2,4-dimethylphenyl)methyl]-3-phenylbutan-1-amine
CID 63462083
N-[(2-chloro-4-fluorophenyl)methyl]-3-phenylbutan-1-amine
CID 63490378
N-[(2-ethoxyphenyl)methyl]-3-phenylbutan-1-amine
CID 62403359
1,2-diphenyl-N,N'-bis[(2,4,5-trimethylphenyl)methyl]ethane-1,2-diamine
CID 139633406
N-[(5-methyl-3-pyridinyl)methyl]-3-phenylbutan-1-amine
CID 102880849
N-[(3-chlorophenyl)methyl]-3-phenylbutan-1-amine
CID 63477151
N,N-dimethyl-2-[(3-phenylbutylamino)methyl]benzenesulfonamide
CID 119142078
3-phenyl-N-(pyrimidin-5-ylmethyl)butan-1-amine
CID 55152744
N-[(5-methylpyrazin-2-yl)methyl]-3-phenylbutan-1-amine
CID 62848270
N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine
CID 65021628
N-[(3-bromo-5-fluorophenyl)methyl]-3-phenylbutan-1-amine
CID 79710629
6-methyl-2-[(3-phenylbutylamino)methyl]pyridin-3-ol
CID 78928923

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[(2,4,5-trimethylphenyl)methyl]butan-1-amine?
The IUPAC name of 3-phenyl-N-[(2,4,5-trimethylphenyl)methyl]butan-1-amine (CID 63462579) is 3-phenyl-N-[(2,4,5-trimethylphenyl)methyl]butan-1-amine.
What is the SMILES notation for 3-phenyl-N-[(2,4,5-trimethylphenyl)methyl]butan-1-amine?
The canonical SMILES for 3-phenyl-N-[(2,4,5-trimethylphenyl)methyl]butan-1-amine is Cc1cc(C)c(CNCCC(C)c2ccccc2)cc1C.
What is the InChIKey of 3-phenyl-N-[(2,4,5-trimethylphenyl)methyl]butan-1-amine?
The InChIKey is JUDVNGCSHHADDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N/c1-15(19-8-6-5-7-9-19)10-11-21-14-20-13-17(3)16(2)12-18(20)4/h5-9,12-13,15,21H,10-11,14H2,1-4H3.
What are the key properties of 3-phenyl-N-[(2,4,5-trimethylphenyl)methyl]butan-1-amine?
3-phenyl-N-[(2,4,5-trimethylphenyl)methyl]butan-1-amine has a molecular weight of 281.44 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[(2,4,5-trimethylphenyl)methyl]butan-1-amine is sourced from PubChem (CID 63462579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).