N-butan-2-yl-2-chloro-N-methyl-4-(methylaminomethyl)aniline

C13H21ClN2 — CID 81148692

IUPACN-butan-2-yl-2-chloro-N-methyl-4-(methylaminomethyl)aniline
SMILESCCC(C)N(C)c1ccc(CNC)cc1Cl
InChIInChI=1S/C13H21ClN2/c1-5-10(2)16(4)13-7-6-11(9-15-3)8-12(13)14/h6-8,10,15H,5,9H2,1-4H3
InChIKeyYQPZJYXYVWSDAC-UHFFFAOYSA-N
MW240.78 g/mol
LogP3.29
Rot. Bonds5

About N-butan-2-yl-2-chloro-N-methyl-4-(methylaminomethyl)aniline

N-butan-2-yl-2-chloro-N-methyl-4-(methylaminomethyl)aniline (PubChem CID 81148692) has the molecular formula C13H21ClN2 and a molecular weight of 240.78 g/mol. Its IUPAC name is N-butan-2-yl-2-chloro-N-methyl-4-(methylaminomethyl)aniline.

Molecular Properties

Compound NameN-butan-2-yl-2-chloro-N-methyl-4-(methylaminomethyl)aniline
PubChem CID81148692
Molecular FormulaC13H21ClN2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC NameN-butan-2-yl-2-chloro-N-methyl-4-(methylaminomethyl)aniline
SMILESCCC(C)N(C)c1ccc(CNC)cc1Cl
InChIInChI=1S/C13H21ClN2/c1-5-10(2)16(4)13-7-6-11(9-15-3)8-12(13)14/h6-8,10,15H,5,9H2,1-4H3
InChIKeyYQPZJYXYVWSDAC-UHFFFAOYSA-N
XLogP3.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-methyl-4-(methylaminomethyl)-N-(1-thiophen-2-ylethyl)aniline
CID 81149666
2-chloro-N-methyl-4-(methylaminomethyl)-N-propylaniline
CID 81149144
2-chloro-4-(methylaminomethyl)-N-propan-2-yl-N-propylaniline
CID 81149224
2-chloro-4-(ethylaminomethyl)-N-methyl-N-propan-2-ylaniline
CID 81149614
2-chloro-N-(1-methoxypropan-2-yl)-N-methyl-4-[(propan-2-ylamino)methyl]aniline
CID 81149579
2-chloro-4-(methylaminomethyl)-N-pentyl-N-propan-2-ylaniline
CID 81149585
2-[2-chloro-4-(methylaminomethyl)-N-pentan-3-ylanilino]ethanol
CID 81149182
2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline
CID 81149069
N,2-dimethyl-4-(methylaminomethyl)-N-pentan-3-ylaniline
CID 62119982
2-chloro-4-(chloromethyl)-N-methyl-N-pentan-2-ylaniline
CID 81151954
N,2-dimethyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)aniline
CID 112662365
N-butan-2-yl-4-(ethylaminomethyl)-N,2-dimethylaniline
CID 62121015

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-chloro-N-methyl-4-(methylaminomethyl)aniline?
The IUPAC name of N-butan-2-yl-2-chloro-N-methyl-4-(methylaminomethyl)aniline (CID 81148692) is N-butan-2-yl-2-chloro-N-methyl-4-(methylaminomethyl)aniline.
What is the SMILES notation for N-butan-2-yl-2-chloro-N-methyl-4-(methylaminomethyl)aniline?
The canonical SMILES for N-butan-2-yl-2-chloro-N-methyl-4-(methylaminomethyl)aniline is CCC(C)N(C)c1ccc(CNC)cc1Cl.
What is the InChIKey of N-butan-2-yl-2-chloro-N-methyl-4-(methylaminomethyl)aniline?
The InChIKey is YQPZJYXYVWSDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2/c1-5-10(2)16(4)13-7-6-11(9-15-3)8-12(13)14/h6-8,10,15H,5,9H2,1-4H3.
What are the key properties of N-butan-2-yl-2-chloro-N-methyl-4-(methylaminomethyl)aniline?
N-butan-2-yl-2-chloro-N-methyl-4-(methylaminomethyl)aniline has a molecular weight of 240.78 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-chloro-N-methyl-4-(methylaminomethyl)aniline is sourced from PubChem (CID 81148692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).