4-chloro-N-(3-methoxypropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline

C16H27ClN2O — CID 114850889

IUPAC4-chloro-N-(3-methoxypropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline
SMILESCOCCCN(C)c1ccc(Cl)cc1CNCC(C)C
InChIInChI=1S/C16H27ClN2O/c1-13(2)11-18-12-14-10-15(17)6-7-16(14)19(3)8-5-9-20-4/h6-7,10,13,18H,5,8-9,11-12H2,1-4H3
InChIKeyKWMSPOBKSMVXBS-UHFFFAOYSA-N
MW298.86 g/mol
LogP3.56
Rot. Bonds9

About 4-chloro-N-(3-methoxypropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline

4-chloro-N-(3-methoxypropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline (PubChem CID 114850889) has the molecular formula C16H27ClN2O and a molecular weight of 298.86 g/mol. Its IUPAC name is 4-chloro-N-(3-methoxypropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-(3-methoxypropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline
PubChem CID114850889
Molecular FormulaC16H27ClN2O
Molecular Weight298.86 g/mol
Exact Mass298.18
IUPAC Name4-chloro-N-(3-methoxypropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline
SMILESCOCCCN(C)c1ccc(Cl)cc1CNCC(C)C
InChIInChI=1S/C16H27ClN2O/c1-13(2)11-18-12-14-10-15(17)6-7-16(14)19(3)8-5-9-20-4/h6-7,10,13,18H,5,8-9,11-12H2,1-4H3
InChIKeyKWMSPOBKSMVXBS-UHFFFAOYSA-N
XLogP3.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-chloro-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 114847405
4-chloro-N-(2,2-dimethylpropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline
CID 114850364
2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N,N-dimethylacetamide
CID 114848175
4-chloro-N-(2-ethoxyethyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 114852817
N'-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 114851411
2-[4-chloro-N-methyl-2-[(2-methylpropylamino)methyl]anilino]-N-ethylacetamide
CID 114849464
5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid
CID 63007718
4-chloro-N-(2-methoxyethyl)-2-[(2-methoxyethylamino)methyl]-N-propan-2-ylaniline
CID 114853037
2-[(tert-butylamino)methyl]-5-chloro-N-(3-methoxypropyl)-N-methylaniline
CID 114850885
5-bromo-N-(2-methoxyethyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline
CID 55146082
4-chloro-N-(2,2-dimethylpropyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 114850376
4-chloro-2-(ethylaminomethyl)-N-methyl-N-propylaniline
CID 114848022

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methoxypropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline?
The IUPAC name of 4-chloro-N-(3-methoxypropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline (CID 114850889) is 4-chloro-N-(3-methoxypropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline.
What is the SMILES notation for 4-chloro-N-(3-methoxypropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline?
The canonical SMILES for 4-chloro-N-(3-methoxypropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline is COCCCN(C)c1ccc(Cl)cc1CNCC(C)C.
What is the InChIKey of 4-chloro-N-(3-methoxypropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline?
The InChIKey is KWMSPOBKSMVXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O/c1-13(2)11-18-12-14-10-15(17)6-7-16(14)19(3)8-5-9-20-4/h6-7,10,13,18H,5,8-9,11-12H2,1-4H3.
What are the key properties of 4-chloro-N-(3-methoxypropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline?
4-chloro-N-(3-methoxypropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline has a molecular weight of 298.86 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methoxypropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline is sourced from PubChem (CID 114850889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).