2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-pentylaniline

C17H29ClN2 — CID 114848078

IUPAC2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-pentylaniline
SMILESCCCCCN(C)c1cc(Cl)ccc1CNC(C)(C)C
InChIInChI=1S/C17H29ClN2/c1-6-7-8-11-20(5)16-12-15(18)10-9-14(16)13-19-17(2,3)4/h9-10,12,19H,6-8,11,13H2,1-5H3
InChIKeyIUGUNEHVUHIHTK-UHFFFAOYSA-N
MW296.89 g/mol
LogP4.85
Rot. Bonds7

About 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-pentylaniline

2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-pentylaniline (PubChem CID 114848078) 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-pentylaniline.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-pentylaniline
PubChem CID114848078
Molecular FormulaC17H29ClN2
Molecular Weight296.89 g/mol
Exact Mass296.20
IUPAC Name2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-pentylaniline
SMILESCCCCCN(C)c1cc(Cl)ccc1CNC(C)(C)C
InChIInChI=1S/C17H29ClN2/c1-6-7-8-11-20(5)16-12-15(18)10-9-14(16)13-19-17(2,3)4/h9-10,12,19H,6-8,11,13H2,1-5H3
InChIKeyIUGUNEHVUHIHTK-UHFFFAOYSA-N
XLogP4.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.89
LogP ≤ 54.85
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

2-[(tert-butylamino)methyl]-5-chloro-N-(3-methoxypropyl)-N-methylaniline
CID 114850885
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-(3-methylbutyl)aniline
CID 114848900
3-[2-[(tert-butylamino)methyl]-5-chloro-N-methylanilino]-N-methylpropanamide
CID 106916789
N-butyl-5-chloro-2-(chloromethyl)-N-methylaniline
CID 114846304
2-[(tert-butylamino)methyl]-5-chloro-N-(cyclopentylmethyl)-N-methylaniline
CID 114851335
2-[(tert-butylamino)methyl]-5-chloro-N-(cyclopropylmethyl)-N-propylaniline
CID 114849135
N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline
CID 81149131
N'-[5-chloro-2-(propylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 114851389
2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol
CID 114849745
N-butyl-4-[(tert-butylamino)methyl]-2-fluoro-N-methylaniline
CID 63061057
4-chloro-2-[methyl(pentyl)amino]benzoic acid
CID 63513449

Frequently Asked Questions

What is the IUPAC name of 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-pentylaniline?
The IUPAC name of 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-pentylaniline (CID 114848078) is 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-pentylaniline.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-pentylaniline?
The canonical SMILES for 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-pentylaniline is CCCCCN(C)c1cc(Cl)ccc1CNC(C)(C)C.
What is the InChIKey of 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-pentylaniline?
The InChIKey is IUGUNEHVUHIHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2/c1-6-7-8-11-20(5)16-12-15(18)10-9-14(16)13-19-17(2,3)4/h9-10,12,19H,6-8,11,13H2,1-5H3.
What are the key properties of 2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-pentylaniline?
2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-pentylaniline has a molecular weight of 296.89 g/mol, XLogP of 4.85, 7 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-pentylaniline is sourced from PubChem (CID 114848078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).