3-chloro-4-[(dimethylamino)methyl]aniline;dihydrochloride

C9H15Cl3N2 — CID 52983627

IUPAC3-chloro-4-[(dimethylamino)methyl]aniline;dihydrochloride
SMILESCN(C)Cc1ccc(N)cc1Cl.Cl.Cl
InChIInChI=1S/C9H13ClN2.2ClH/c1-12(2)6-7-3-4-8(11)5-9(7)10;;/h3-5H,6,11H2,1-2H3;2*1H
InChIKeySAESHUUZRHAAIE-UHFFFAOYSA-N
MW257.59 g/mol
LogP2.83
Rot. Bonds2

About 3-chloro-4-[(dimethylamino)methyl]aniline;dihydrochloride

3-chloro-4-[(dimethylamino)methyl]aniline;dihydrochloride (PubChem CID 52983627) has the molecular formula C9H15Cl3N2 and a molecular weight of 257.59 g/mol. Its IUPAC name is 3-chloro-4-[(dimethylamino)methyl]aniline;dihydrochloride.

Molecular Properties

Compound Name3-chloro-4-[(dimethylamino)methyl]aniline;dihydrochloride
PubChem CID52983627
Molecular FormulaC9H15Cl3N2
Molecular Weight257.59 g/mol
Exact Mass256.03
IUPAC Name3-chloro-4-[(dimethylamino)methyl]aniline;dihydrochloride
SMILESCN(C)Cc1ccc(N)cc1Cl.Cl.Cl
InChIInChI=1S/C9H13ClN2.2ClH/c1-12(2)6-7-3-4-8(11)5-9(7)10;;/h3-5H,6,11H2,1-2H3;2*1H
InChIKeySAESHUUZRHAAIE-UHFFFAOYSA-N
XLogP2.83
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.59
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(dimethylamino)methyl]phenol
CID 58911429
3-chloro-4-[(4-ethyl-N-methylanilino)methyl]aniline
CID 62002562
3-chloro-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline
CID 112657781
3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile
CID 63225451
3-chloro-4-[2-[methyl(propan-2-yl)amino]ethyl]aniline
CID 68982306
3-chloro-4-[(dimethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666795
4-chloro-3-[[cyclopropyl(methyl)amino]methyl]aniline
CID 43264518
[3-chloro-4-[(dimethylamino)methyl]phenyl]urea
CID 144820176
N-[(4-amino-2-chlorophenyl)methyl]-N-methoxy-2,2-dimethylpropanamide
CID 134122442
tert-butyl N-[(4-amino-2-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 69079767
1-(2,5-dichlorophenyl)-N,N-dimethylmethanamine
CID 130557512
3-chloro-4-hexylaniline
CID 139793989

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(dimethylamino)methyl]aniline;dihydrochloride?
The IUPAC name of 3-chloro-4-[(dimethylamino)methyl]aniline;dihydrochloride (CID 52983627) is 3-chloro-4-[(dimethylamino)methyl]aniline;dihydrochloride.
What is the SMILES notation for 3-chloro-4-[(dimethylamino)methyl]aniline;dihydrochloride?
The canonical SMILES for 3-chloro-4-[(dimethylamino)methyl]aniline;dihydrochloride is CN(C)Cc1ccc(N)cc1Cl.Cl.Cl.
What is the InChIKey of 3-chloro-4-[(dimethylamino)methyl]aniline;dihydrochloride?
The InChIKey is SAESHUUZRHAAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2.2ClH/c1-12(2)6-7-3-4-8(11)5-9(7)10;;/h3-5H,6,11H2,1-2H3;2*1H.
What are the key properties of 3-chloro-4-[(dimethylamino)methyl]aniline;dihydrochloride?
3-chloro-4-[(dimethylamino)methyl]aniline;dihydrochloride has a molecular weight of 257.59 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(dimethylamino)methyl]aniline;dihydrochloride is sourced from PubChem (CID 52983627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).