2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3-methylbutyl)aniline

C17H29ClN2 — CID 114848900

IUPAC2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3-methylbutyl)aniline
SMILESCC(C)CCN(C)c1cc(Cl)ccc1CNC(C)(C)C
InChIInChI=1S/C17H29ClN2/c1-13(2)9-10-20(6)16-11-15(18)8-7-14(16)12-19-17(3,4)5/h7-8,11,13,19H,9-10,12H2,1-6H3
InChIKeyPEUKLQJXLRZSPV-UHFFFAOYSA-N
MW296.89 g/mol
LogP4.71
Rot. Bonds6

About 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3-methylbutyl)aniline

2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3-methylbutyl)aniline (PubChem CID 114848900) has the molecular formula C17H29ClN2 and a molecular weight of 296.89 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3-methylbutyl)aniline.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3-methylbutyl)aniline
PubChem CID114848900
Molecular FormulaC17H29ClN2
Molecular Weight296.89 g/mol
Exact Mass296.20
IUPAC Name2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3-methylbutyl)aniline
SMILESCC(C)CCN(C)c1cc(Cl)ccc1CNC(C)(C)C
InChIInChI=1S/C17H29ClN2/c1-13(2)9-10-20(6)16-11-15(18)8-7-14(16)12-19-17(3,4)5/h7-8,11,13,19H,9-10,12H2,1-6H3
InChIKeyPEUKLQJXLRZSPV-UHFFFAOYSA-N
XLogP4.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.89
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 114851978
2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-pentylaniline
CID 114848078
2-[(tert-butylamino)methyl]-5-chloro-N-(3-methoxypropyl)-N-methylaniline
CID 114850885
2-(2-aminopropyl)-5-chloro-N-methyl-N-(3-methylbutyl)aniline
CID 114861536
3-[2-[(tert-butylamino)methyl]-5-chloro-N-methylanilino]-N-methylpropanamide
CID 106916789
2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol
CID 114849745
4-[(tert-butylamino)methyl]-N,2-dimethyl-N-(3-methylbutyl)aniline
CID 63550606
2-[(tert-butylamino)methyl]-5-chloro-N-(cyclopentylmethyl)-N-methylaniline
CID 114851335
2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114849963
2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline
CID 107081165
N-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N-methyloxan-4-amine
CID 114848548
[5-chloro-2-[methyl(3-methylbutyl)amino]phenyl]methanol
CID 114845343

Frequently Asked Questions

What is the IUPAC name of 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3-methylbutyl)aniline?
The IUPAC name of 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3-methylbutyl)aniline (CID 114848900) is 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3-methylbutyl)aniline.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3-methylbutyl)aniline?
The canonical SMILES for 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3-methylbutyl)aniline is CC(C)CCN(C)c1cc(Cl)ccc1CNC(C)(C)C.
What is the InChIKey of 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3-methylbutyl)aniline?
The InChIKey is PEUKLQJXLRZSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2/c1-13(2)9-10-20(6)16-11-15(18)8-7-14(16)12-19-17(3,4)5/h7-8,11,13,19H,9-10,12H2,1-6H3.
What are the key properties of 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3-methylbutyl)aniline?
2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-(3-methylbutyl)aniline has a molecular weight of 296.89 g/mol, XLogP of 4.71, 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]-5-chloro-N-methyl-N-(3-methylbutyl)aniline is sourced from PubChem (CID 114848900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).