2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline

C18H31ClN2 — CID 114849963

IUPAC2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline
SMILESCC(C)CN(c1ccc(Cl)cc1CNC(C)(C)C)C(C)C
InChIInChI=1S/C18H31ClN2/c1-13(2)12-21(14(3)4)17-9-8-16(19)10-15(17)11-20-18(5,6)7/h8-10,13-14,20H,11-12H2,1-7H3
InChIKeyXSWZPFLKZUVNBE-UHFFFAOYSA-N
MW310.91 g/mol
LogP5.10
Rot. Bonds6

About 2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline

2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline (PubChem CID 114849963) has the molecular formula C18H31ClN2 and a molecular weight of 310.91 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline
PubChem CID114849963
Molecular FormulaC18H31ClN2
Molecular Weight310.91 g/mol
Exact Mass310.22
IUPAC Name2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline
SMILESCC(C)CN(c1ccc(Cl)cc1CNC(C)(C)C)C(C)C
InChIInChI=1S/C18H31ClN2/c1-13(2)12-21(14(3)4)17-9-8-16(19)10-15(17)11-20-18(5,6)7/h8-10,13-14,20H,11-12H2,1-7H3
InChIKeyXSWZPFLKZUVNBE-UHFFFAOYSA-N
XLogP5.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.91
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-propan-2-ylaniline
CID 114847920
2-[(tert-butylamino)methyl]-4-fluoro-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 63551384
4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114846541
2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol
CID 114849745
2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)aniline
CID 114850191
2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3-methylbutyl)aniline
CID 114848900
2-[(tert-butylamino)methyl]-4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)aniline
CID 114853812
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555
2-[(tert-butylamino)methyl]-4-fluoro-N-methyl-N-(2-methylpropyl)aniline
CID 63059657
5-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114849967
3-[4-chloro-2-(methylaminomethyl)-N-propan-2-ylanilino]propan-1-ol
CID 114849790
6-[(tert-butylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylpyrazin-2-amine
CID 66449687

Frequently Asked Questions

What is the IUPAC name of 2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline?
The IUPAC name of 2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline (CID 114849963) is 2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline?
The canonical SMILES for 2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline is CC(C)CN(c1ccc(Cl)cc1CNC(C)(C)C)C(C)C.
What is the InChIKey of 2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline?
The InChIKey is XSWZPFLKZUVNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN2/c1-13(2)12-21(14(3)4)17-9-8-16(19)10-15(17)11-20-18(5,6)7/h8-10,13-14,20H,11-12H2,1-7H3.
What are the key properties of 2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline?
2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline has a molecular weight of 310.91 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline is sourced from PubChem (CID 114849963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).