N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline

C16H27ClN2 — CID 81149131

IUPACN-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline
SMILESCCCCN(C)c1ccc(CNC(C)(C)C)cc1Cl
InChIInChI=1S/C16H27ClN2/c1-6-7-10-19(5)15-9-8-13(11-14(15)17)12-18-16(2,3)4/h8-9,11,18H,6-7,10,12H2,1-5H3
InChIKeyJZNFQCCXMMSWMJ-UHFFFAOYSA-N
MW282.86 g/mol
LogP4.46
Rot. Bonds6

About N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline

N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline (PubChem CID 81149131) has the molecular formula C16H27ClN2 and a molecular weight of 282.86 g/mol. Its IUPAC name is N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline.

Molecular Properties

Compound NameN-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline
PubChem CID81149131
Molecular FormulaC16H27ClN2
Molecular Weight282.86 g/mol
Exact Mass282.19
IUPAC NameN-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline
SMILESCCCCN(C)c1ccc(CNC(C)(C)C)cc1Cl
InChIInChI=1S/C16H27ClN2/c1-6-7-10-19(5)15-9-8-13(11-14(15)17)12-18-16(2,3)4/h8-9,11,18H,6-7,10,12H2,1-5H3
InChIKeyJZNFQCCXMMSWMJ-UHFFFAOYSA-N
XLogP4.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.86
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline
CID 63061057
N-butyl-2-chloro-4-(ethylaminomethyl)-N-methylaniline
CID 81149132
4-[(tert-butylamino)methyl]-N,2-dimethyl-N-propylaniline
CID 62120667
2-chloro-N-methyl-4-(methylaminomethyl)-N-propylaniline
CID 81149144
4-[(tert-butylamino)methyl]-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 81146499
4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 81143688
N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63699739
N-butyl-4-[(tert-butylamino)methyl]-N-ethyl-2-fluoroaniline
CID 63550946
2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-pentylaniline
CID 114848078
N-[(4-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 81160386
N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63485646
N-[(3-chloro-4-methylphenyl)methyl]-2-methylpropan-2-amine
CID 63195230

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline?
The IUPAC name of N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline (CID 81149131) is N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline.
What is the SMILES notation for N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline?
The canonical SMILES for N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline is CCCCN(C)c1ccc(CNC(C)(C)C)cc1Cl.
What is the InChIKey of N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline?
The InChIKey is JZNFQCCXMMSWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2/c1-6-7-10-19(5)15-9-8-13(11-14(15)17)12-18-16(2,3)4/h8-9,11,18H,6-7,10,12H2,1-5H3.
What are the key properties of N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline?
N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline has a molecular weight of 282.86 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline is sourced from PubChem (CID 81149131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).