N-benzyl-N-methyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene

C29H39N — CID 178169461

IUPACN-benzyl-N-methyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene
SMILESCC(C)c1ccc(C(C)C)cc1.CC(C)c1cccc(N(C)Cc2ccccc2)c1
InChIInChI=1S/C17H21N.C12H18/c1-14(2)16-10-7-11-17(12-16)18(3)13-15-8-5-4-6-9-15;1-9(2)11-5-7-12(8-6-11)10(3)4/h4-12,14H,13H2,1-3H3;5-10H,1-4H3
InChIKeyYJDOUANPVYBCAN-UHFFFAOYSA-N
MW401.64 g/mol
LogP8.38
Rot. Bonds6

About N-benzyl-N-methyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene

N-benzyl-N-methyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene (PubChem CID 178169461) has the molecular formula C29H39N and a molecular weight of 401.64 g/mol. Its IUPAC name is N-benzyl-N-methyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene.

Molecular Properties

Compound NameN-benzyl-N-methyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene
PubChem CID178169461
Molecular FormulaC29H39N
Molecular Weight401.64 g/mol
Exact Mass401.31
IUPAC NameN-benzyl-N-methyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene
SMILESCC(C)c1ccc(C(C)C)cc1.CC(C)c1cccc(N(C)Cc2ccccc2)c1
InChIInChI=1S/C17H21N.C12H18/c1-14(2)16-10-7-11-17(12-16)18(3)13-15-8-5-4-6-9-15;1-9(2)11-5-7-12(8-6-11)10(3)4/h4-12,14H,13H2,1-3H3;5-10H,1-4H3
InChIKeyYJDOUANPVYBCAN-UHFFFAOYSA-N
XLogP8.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-benzyl-N-methyl-3-propan-2-ylaniline
CID 178169457
aniline;N-benzyl-N-methylaniline
CID 163577424
tert-butyl-[4-[(N-methyl-4-propan-2-ylanilino)methyl]phenyl]-diphenylphosphanium
CID 134575852
N,N-dimethyl-3-[(N-methylanilino)methyl]aniline
CID 99811191
N,N-dibenzyl-4-propan-2-ylbenzamide
CID 5101447
N-benzyl-N-methyl-5-propan-2-ylpyrimidin-2-amine
CID 130210262
N-[[4-(1-aminopropan-2-yl)phenyl]methyl]-N,3-dimethylaniline
CID 105347351
N-methyl-N-[[4-[1-(methylamino)propan-2-yl]phenyl]methyl]aniline
CID 105346501
N-[[4-(1-aminopropan-2-yl)phenyl]methyl]-3-fluoro-N-methylaniline
CID 105347442
N'-benzyl-N'-methyl-1-(4-propan-2-ylphenyl)ethane-1,2-diamine
CID 43420040
N-[(4-aminophenyl)methyl]-3-chloro-N-methylaniline
CID 39349545
1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;ethane
CID 158231247

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene?
The IUPAC name of N-benzyl-N-methyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene (CID 178169461) is N-benzyl-N-methyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene.
What is the SMILES notation for N-benzyl-N-methyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene?
The canonical SMILES for N-benzyl-N-methyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene is CC(C)c1ccc(C(C)C)cc1.CC(C)c1cccc(N(C)Cc2ccccc2)c1.
What is the InChIKey of N-benzyl-N-methyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene?
The InChIKey is YJDOUANPVYBCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N.C12H18/c1-14(2)16-10-7-11-17(12-16)18(3)13-15-8-5-4-6-9-15;1-9(2)11-5-7-12(8-6-11)10(3)4/h4-12,14H,13H2,1-3H3;5-10H,1-4H3.
What are the key properties of N-benzyl-N-methyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene?
N-benzyl-N-methyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene has a molecular weight of 401.64 g/mol, XLogP of 8.38, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-3-propan-2-ylaniline;1,4-di(propan-2-yl)benzene is sourced from PubChem (CID 178169461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).