N-[(4-aminophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine

C12H21N3 — CID 82672398

IUPACN-[(4-aminophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCc1ccc(N)cc1
InChIInChI=1S/C12H21N3/c1-15(2)9-3-8-14-10-11-4-6-12(13)7-5-11/h4-7,14H,3,8-10,13H2,1-2H3
InChIKeyMXHGHNIRTAFTLA-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.31
Rot. Bonds6

About N-[(4-aminophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine

N-[(4-aminophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 82672398) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID82672398
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC NameN-[(4-aminophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCc1ccc(N)cc1
InChIInChI=1S/C12H21N3/c1-15(2)9-3-8-14-10-11-4-6-12(13)7-5-11/h4-7,14H,3,8-10,13H2,1-2H3
InChIKeyMXHGHNIRTAFTLA-UHFFFAOYSA-N
XLogP1.31
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77029990
N'-[(4-aminophenyl)methyl]ethane-1,2-diamine
CID 13286601
N-[(3-fluoro-4-methylphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 63646355
N-[(3,4-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17294130
4-[3-(dimethylamino)propyl]aniline;ethane
CID 144651557
N',N'-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17293221
N-[(4-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 3576210
N-[(3,5-dichlorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 60788789
4-[(2-methoxyethylamino)methyl]aniline
CID 22569430
N'-[(4-aminophenyl)methyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 23507168
N',N'-dimethyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]propane-1,3-diamine
CID 87973113
N',N'-dimethyl-N-[(2-methylquinolin-6-yl)methyl]propane-1,3-diamine
CID 105378209

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[(4-aminophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine (CID 82672398) is N-[(4-aminophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[(4-aminophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNCc1ccc(N)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is MXHGHNIRTAFTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-15(2)9-3-8-14-10-11-4-6-12(13)7-5-11/h4-7,14H,3,8-10,13H2,1-2H3.
What are the key properties of N-[(4-aminophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[(4-aminophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 207.32 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 82672398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).