N-tert-butyl-N'-methyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine

C16H28N2 — CID 60851524

IUPACN-tert-butyl-N'-methyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine
SMILESCc1ccc(CN(C)CCCNC(C)(C)C)cc1
InChIInChI=1S/C16H28N2/c1-14-7-9-15(10-8-14)13-18(5)12-6-11-17-16(2,3)4/h7-10,17H,6,11-13H2,1-5H3
InChIKeyNUCNCQGIXJSYPU-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.21
Rot. Bonds6

About N-tert-butyl-N'-methyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine

N-tert-butyl-N'-methyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine (PubChem CID 60851524) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N-tert-butyl-N'-methyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-tert-butyl-N'-methyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine
PubChem CID60851524
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN-tert-butyl-N'-methyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine
SMILESCc1ccc(CN(C)CCCNC(C)(C)C)cc1
InChIInChI=1S/C16H28N2/c1-14-7-9-15(10-8-14)13-18(5)12-6-11-17-16(2,3)4/h7-10,17H,6,11-13H2,1-5H3
InChIKeyNUCNCQGIXJSYPU-UHFFFAOYSA-N
XLogP3.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-N'-methyl-N'-[(4-methylphenyl)methyl]ethane-1,2-diamine
CID 61386535
N-tert-butyl-N'-methyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine
CID 60850476
N-tert-butyl-N'-[(4-chlorophenyl)methyl]-N'-methylbutane-1,4-diamine
CID 55069035
N'-benzyl-N-tert-butyl-N'-methylbutane-1,4-diamine
CID 62423998
N-[[4-[2-(tert-butylamino)ethyl]phenyl]methyl]-N-methylbutan-1-amine
CID 105346572
N-tert-butyl-N'-(furan-3-ylmethyl)-N'-methylbutane-1,4-diamine
CID 55072235
N-tert-butyl-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]propane-1,3-diamine
CID 61426899
N-[2-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]ethyl]-2-methylpropan-2-amine
CID 105347551
butane;N,N,N'-trimethyl-N'-[(4-methylphenyl)methyl]ethane-1,2-diamine
CID 145315457
2-[methyl-[3-[methyl-[(4-methylphenyl)methyl]amino]propyl]amino]acetic acid
CID 155421471
N'-methyl-N'-[(4-methylphenyl)methyl]-N-pentylethane-1,2-diamine
CID 62573254
N'-methyl-N'-[(4-methylphenyl)methyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 62574152

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-methyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N-tert-butyl-N'-methyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine (CID 60851524) is N-tert-butyl-N'-methyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N-tert-butyl-N'-methyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N-tert-butyl-N'-methyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine is Cc1ccc(CN(C)CCCNC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-N'-methyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine?
The InChIKey is NUCNCQGIXJSYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-14-7-9-15(10-8-14)13-18(5)12-6-11-17-16(2,3)4/h7-10,17H,6,11-13H2,1-5H3.
What are the key properties of N-tert-butyl-N'-methyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine?
N-tert-butyl-N'-methyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine has a molecular weight of 248.41 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-methyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 60851524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).