N-tert-butyl-N'-[(4-chlorophenyl)methyl]-N'-methylbutane-1,4-diamine

C16H27ClN2 — CID 55069035

IUPACN-tert-butyl-N'-[(4-chlorophenyl)methyl]-N'-methylbutane-1,4-diamine
SMILESCN(CCCCNC(C)(C)C)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H27ClN2/c1-16(2,3)18-11-5-6-12-19(4)13-14-7-9-15(17)10-8-14/h7-10,18H,5-6,11-13H2,1-4H3
InChIKeyAGELPFGRKKQLJT-UHFFFAOYSA-N
MW282.86 g/mol
LogP3.94
Rot. Bonds7

About N-tert-butyl-N'-[(4-chlorophenyl)methyl]-N'-methylbutane-1,4-diamine

N-tert-butyl-N'-[(4-chlorophenyl)methyl]-N'-methylbutane-1,4-diamine (PubChem CID 55069035) has the molecular formula C16H27ClN2 and a molecular weight of 282.86 g/mol. Its IUPAC name is N-tert-butyl-N'-[(4-chlorophenyl)methyl]-N'-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN-tert-butyl-N'-[(4-chlorophenyl)methyl]-N'-methylbutane-1,4-diamine
PubChem CID55069035
Molecular FormulaC16H27ClN2
Molecular Weight282.86 g/mol
Exact Mass282.19
IUPAC NameN-tert-butyl-N'-[(4-chlorophenyl)methyl]-N'-methylbutane-1,4-diamine
SMILESCN(CCCCNC(C)(C)C)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H27ClN2/c1-16(2,3)18-11-5-6-12-19(4)13-14-7-9-15(17)10-8-14/h7-10,18H,5-6,11-13H2,1-4H3
InChIKeyAGELPFGRKKQLJT-UHFFFAOYSA-N
XLogP3.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.86
LogP ≤ 53.94
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'-benzyl-N-tert-butyl-N'-methylbutane-1,4-diamine
CID 62423998
N-tert-butyl-N'-methyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine
CID 60851524
N-tert-butyl-N'-methyl-N'-(pyridin-4-ylmethyl)propane-1,3-diamine
CID 60850476
N-tert-butyl-N'-(furan-3-ylmethyl)-N'-methylbutane-1,4-diamine
CID 55072235
N,N'-bis[(4-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 10472232
N-[[4-[2-(tert-butylamino)ethyl]phenyl]methyl]-N-methylbutan-1-amine
CID 105346572
N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine
CID 55088980
3-chloro-N-[(4-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 61414656
N-tert-butyl-N'-methyl-N'-[(4-methylphenyl)methyl]ethane-1,2-diamine
CID 61386535
N-[(4-chlorophenyl)methyl]-N,3,3-trimethylbutan-1-amine
CID 71037021
N'-tert-butyl-N-(4-chlorophenyl)butane-1,4-diamine
CID 10879673
1-N-[(4-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,3-diamine
CID 64679520

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-[(4-chlorophenyl)methyl]-N'-methylbutane-1,4-diamine?
The IUPAC name of N-tert-butyl-N'-[(4-chlorophenyl)methyl]-N'-methylbutane-1,4-diamine (CID 55069035) is N-tert-butyl-N'-[(4-chlorophenyl)methyl]-N'-methylbutane-1,4-diamine.
What is the SMILES notation for N-tert-butyl-N'-[(4-chlorophenyl)methyl]-N'-methylbutane-1,4-diamine?
The canonical SMILES for N-tert-butyl-N'-[(4-chlorophenyl)methyl]-N'-methylbutane-1,4-diamine is CN(CCCCNC(C)(C)C)Cc1ccc(Cl)cc1.
What is the InChIKey of N-tert-butyl-N'-[(4-chlorophenyl)methyl]-N'-methylbutane-1,4-diamine?
The InChIKey is AGELPFGRKKQLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2/c1-16(2,3)18-11-5-6-12-19(4)13-14-7-9-15(17)10-8-14/h7-10,18H,5-6,11-13H2,1-4H3.
What are the key properties of N-tert-butyl-N'-[(4-chlorophenyl)methyl]-N'-methylbutane-1,4-diamine?
N-tert-butyl-N'-[(4-chlorophenyl)methyl]-N'-methylbutane-1,4-diamine has a molecular weight of 282.86 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-[(4-chlorophenyl)methyl]-N'-methylbutane-1,4-diamine is sourced from PubChem (CID 55069035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).