N'-[(4-aminophenyl)methyl]ethane-1,2-diamine

C9H15N3 — CID 13286601

IUPACN'-[(4-aminophenyl)methyl]ethane-1,2-diamine
SMILESNCCNCc1ccc(N)cc1
InChIInChI=1S/C9H15N3/c10-5-6-12-7-8-1-3-9(11)4-2-8/h1-4,12H,5-7,10-11H2
InChIKeyZRVRPCSBHBOAIK-UHFFFAOYSA-N
MW165.24 g/mol
LogP0.32
Rot. Bonds4

About N'-[(4-aminophenyl)methyl]ethane-1,2-diamine

N'-[(4-aminophenyl)methyl]ethane-1,2-diamine (PubChem CID 13286601) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is N'-[(4-aminophenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4-aminophenyl)methyl]ethane-1,2-diamine
PubChem CID13286601
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC NameN'-[(4-aminophenyl)methyl]ethane-1,2-diamine
SMILESNCCNCc1ccc(N)cc1
InChIInChI=1S/C9H15N3/c10-5-6-12-7-8-1-3-9(11)4-2-8/h1-4,12H,5-7,10-11H2
InChIKeyZRVRPCSBHBOAIK-UHFFFAOYSA-N
XLogP0.32
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 50.32
H-Bond Donors ≤ 53
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

N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
N'-[[4-[4-[(2-aminoethylamino)methyl]phenoxy]phenyl]methyl]ethane-1,2-diamine
CID 154146125
N'-benzylethane-1,2-diamine;dihydrochloride
CID 161258578
N'-[[4-(2-silylethyl)phenyl]methyl]ethane-1,2-diamine
CID 123752632
N-[(4-aminophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 82672398
4-[(2-methoxyethylamino)methyl]aniline
CID 22569430
N'-[(4-trimethylsilylphenyl)methyl]ethane-1,2-diamine
CID 103437754
N'-[[4-[2-[3,5-bis[2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine
CID 77385825
4-[(3,3-dimethylbutylamino)methyl]aniline;propane
CID 142150062
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329852
2-[(4-aminophenyl)methylamino]ethanesulfonic acid
CID 21407783

Frequently Asked Questions

What is the IUPAC name of N'-[(4-aminophenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(4-aminophenyl)methyl]ethane-1,2-diamine (CID 13286601) is N'-[(4-aminophenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(4-aminophenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(4-aminophenyl)methyl]ethane-1,2-diamine is NCCNCc1ccc(N)cc1.
What is the InChIKey of N'-[(4-aminophenyl)methyl]ethane-1,2-diamine?
The InChIKey is ZRVRPCSBHBOAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c10-5-6-12-7-8-1-3-9(11)4-2-8/h1-4,12H,5-7,10-11H2.
What are the key properties of N'-[(4-aminophenyl)methyl]ethane-1,2-diamine?
N'-[(4-aminophenyl)methyl]ethane-1,2-diamine has a molecular weight of 165.24 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-aminophenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 13286601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).