2-[(tert-butylamino)methyl]-5-chloro-N-(3-methoxypropyl)-N-methylaniline

C16H27ClN2O — CID 114850885

IUPAC2-[(tert-butylamino)methyl]-5-chloro-N-(3-methoxypropyl)-N-methylaniline
SMILESCOCCCN(C)c1cc(Cl)ccc1CNC(C)(C)C
InChIInChI=1S/C16H27ClN2O/c1-16(2,3)18-12-13-7-8-14(17)11-15(13)19(4)9-6-10-20-5/h7-8,11,18H,6,9-10,12H2,1-5H3
InChIKeyJDUCVZWGNBOJCN-UHFFFAOYSA-N
MW298.86 g/mol
LogP3.70
Rot. Bonds7

About 2-[(tert-butylamino)methyl]-5-chloro-N-(3-methoxypropyl)-N-methylaniline

2-[(tert-butylamino)methyl]-5-chloro-N-(3-methoxypropyl)-N-methylaniline (PubChem CID 114850885) has the molecular formula C16H27ClN2O and a molecular weight of 298.86 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-5-chloro-N-(3-methoxypropyl)-N-methylaniline.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-5-chloro-N-(3-methoxypropyl)-N-methylaniline
PubChem CID114850885
Molecular FormulaC16H27ClN2O
Molecular Weight298.86 g/mol
Exact Mass298.18
IUPAC Name2-[(tert-butylamino)methyl]-5-chloro-N-(3-methoxypropyl)-N-methylaniline
SMILESCOCCCN(C)c1cc(Cl)ccc1CNC(C)(C)C
InChIInChI=1S/C16H27ClN2O/c1-16(2,3)18-12-13-7-8-14(17)11-15(13)19(4)9-6-10-20-5/h7-8,11,18H,6,9-10,12H2,1-5H3
InChIKeyJDUCVZWGNBOJCN-UHFFFAOYSA-N
XLogP3.70
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(tert-butylamino)methyl]-5-chloro-N-(3-methoxypropyl)-N-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(tert-butylamino)methyl]-5-chloro-N-methyl-N-pentylaniline
CID 114848078
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
2-[(tert-butylamino)methyl]-5-chloro-N-(cyclopentylmethyl)-N-methylaniline
CID 114851335
4-chloro-N-(3-methoxypropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline
CID 114850889
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 114848617
2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol
CID 114849745
5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid
CID 63007718
N-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N-methyloxan-4-amine
CID 114848548
N-butyl-4-chloro-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 114847405
1-[5-chloro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]propan-2-ol
CID 114850641

Frequently Asked Questions

What is the IUPAC name of 2-[(tert-butylamino)methyl]-5-chloro-N-(3-methoxypropyl)-N-methylaniline?
The IUPAC name of 2-[(tert-butylamino)methyl]-5-chloro-N-(3-methoxypropyl)-N-methylaniline (CID 114850885) is 2-[(tert-butylamino)methyl]-5-chloro-N-(3-methoxypropyl)-N-methylaniline.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-5-chloro-N-(3-methoxypropyl)-N-methylaniline?
The canonical SMILES for 2-[(tert-butylamino)methyl]-5-chloro-N-(3-methoxypropyl)-N-methylaniline is COCCCN(C)c1cc(Cl)ccc1CNC(C)(C)C.
What is the InChIKey of 2-[(tert-butylamino)methyl]-5-chloro-N-(3-methoxypropyl)-N-methylaniline?
The InChIKey is JDUCVZWGNBOJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O/c1-16(2,3)18-12-13-7-8-14(17)11-15(13)19(4)9-6-10-20-5/h7-8,11,18H,6,9-10,12H2,1-5H3.
What are the key properties of 2-[(tert-butylamino)methyl]-5-chloro-N-(3-methoxypropyl)-N-methylaniline?
2-[(tert-butylamino)methyl]-5-chloro-N-(3-methoxypropyl)-N-methylaniline has a molecular weight of 298.86 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butylamino)methyl]-5-chloro-N-(3-methoxypropyl)-N-methylaniline is sourced from PubChem (CID 114850885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).