2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline

C16H27ClN2 — CID 81149585

IUPAC2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline
SMILESCCCCCN(c1ccc(CNC)cc1Cl)C(C)C
InChIInChI=1S/C16H27ClN2/c1-5-6-7-10-19(13(2)3)16-9-8-14(12-18-4)11-15(16)17/h8-9,11,13,18H,5-7,10,12H2,1-4H3
InChIKeyDTKONUDUSJTTGN-UHFFFAOYSA-N
MW282.86 g/mol
LogP4.46
Rot. Bonds8

About 2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline

2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline (PubChem CID 81149585) has the molecular formula C16H27ClN2 and a molecular weight of 282.86 g/mol. Its IUPAC name is 2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline.

Molecular Properties

Compound Name2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline
PubChem CID81149585
Molecular FormulaC16H27ClN2
Molecular Weight282.86 g/mol
Exact Mass282.19
IUPAC Name2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline
SMILESCCCCCN(c1ccc(CNC)cc1Cl)C(C)C
InChIInChI=1S/C16H27ClN2/c1-5-6-7-10-19(13(2)3)16-9-8-14(12-18-4)11-15(16)17/h8-9,11,13,18H,5-7,10,12H2,1-4H3
InChIKeyDTKONUDUSJTTGN-UHFFFAOYSA-N
XLogP4.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.86
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(methylaminomethyl)-N-propan-2-yl-N-propylaniline
CID 81149224
3-[2-chloro-N-propan-2-yl-4-[(propan-2-ylamino)methyl]anilino]propan-1-ol
CID 81148728
2-chloro-N-ethyl-4-(ethylaminomethyl)-N-propan-2-ylaniline
CID 81148688
2-chloro-N-methyl-4-(methylaminomethyl)-N-propylaniline
CID 81149144
2-[2-chloro-N-propan-2-yl-4-(propylaminomethyl)anilino]ethanol
CID 81148491
3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide
CID 63519079
2-[2-chloro-4-(methylaminomethyl)-N-pentan-3-ylanilino]ethanol
CID 81149182
3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
CID 81143287
N-butan-2-yl-2-chloro-N-methyl-4-(methylaminomethyl)aniline
CID 81148692
N-butan-2-yl-N-butyl-2-chloro-4-(chloromethyl)aniline
CID 81151646
N-butan-2-yl-N-butyl-2-fluoro-4-(methylaminomethyl)aniline
CID 55005435
3-[4-chloro-2-(methylaminomethyl)-N-propan-2-ylanilino]propan-1-ol
CID 114849790

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline?
The IUPAC name of 2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline (CID 81149585) is 2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline.
What is the SMILES notation for 2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline?
The canonical SMILES for 2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline is CCCCCN(c1ccc(CNC)cc1Cl)C(C)C.
What is the InChIKey of 2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline?
The InChIKey is DTKONUDUSJTTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2/c1-5-6-7-10-19(13(2)3)16-9-8-14(12-18-4)11-15(16)17/h8-9,11,13,18H,5-7,10,12H2,1-4H3.
What are the key properties of 2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline?
2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline has a molecular weight of 282.86 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline is sourced from PubChem (CID 81149585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).