4-(aminomethyl)-2-(1,3-benzodioxol-5-yl)aniline

C14H14N2O2 — CID 139679587

IUPAC4-(aminomethyl)-2-(1,3-benzodioxol-5-yl)aniline
SMILESNCc1ccc(N)c(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H14N2O2/c15-7-9-1-3-12(16)11(5-9)10-2-4-13-14(6-10)18-8-17-13/h1-6H,7-8,15-16H2
InChIKeyRXTTYJACIZYJLH-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.12
Rot. Bonds2

About 4-(aminomethyl)-2-(1,3-benzodioxol-5-yl)aniline

4-(aminomethyl)-2-(1,3-benzodioxol-5-yl)aniline (PubChem CID 139679587) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-(aminomethyl)-2-(1,3-benzodioxol-5-yl)aniline.

Molecular Properties

Compound Name4-(aminomethyl)-2-(1,3-benzodioxol-5-yl)aniline
PubChem CID139679587
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name4-(aminomethyl)-2-(1,3-benzodioxol-5-yl)aniline
SMILESNCc1ccc(N)c(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H14N2O2/c15-7-9-1-3-12(16)11(5-9)10-2-4-13-14(6-10)18-8-17-13/h1-6H,7-8,15-16H2
InChIKeyRXTTYJACIZYJLH-UHFFFAOYSA-N
XLogP2.12
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine
CID 154597141
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 22478061
[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methanamine
CID 83918221
[4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine
CID 39197619
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)aniline
CID 81274653
[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 39147920
[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
2-(1,3-benzodioxol-5-yl)benzenediazonium
CID 134879950
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 19616634
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxyphenyl]methanamine;1-ethylnaphthalene
CID 142834171
N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 60918410
[4-(1,3-benzodioxol-5-ylmethoxymethyl)-3-chlorophenyl]methanamine
CID 102663487

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-(1,3-benzodioxol-5-yl)aniline?
The IUPAC name of 4-(aminomethyl)-2-(1,3-benzodioxol-5-yl)aniline (CID 139679587) is 4-(aminomethyl)-2-(1,3-benzodioxol-5-yl)aniline.
What is the SMILES notation for 4-(aminomethyl)-2-(1,3-benzodioxol-5-yl)aniline?
The canonical SMILES for 4-(aminomethyl)-2-(1,3-benzodioxol-5-yl)aniline is NCc1ccc(N)c(-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 4-(aminomethyl)-2-(1,3-benzodioxol-5-yl)aniline?
The InChIKey is RXTTYJACIZYJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c15-7-9-1-3-12(16)11(5-9)10-2-4-13-14(6-10)18-8-17-13/h1-6H,7-8,15-16H2.
What are the key properties of 4-(aminomethyl)-2-(1,3-benzodioxol-5-yl)aniline?
4-(aminomethyl)-2-(1,3-benzodioxol-5-yl)aniline has a molecular weight of 242.28 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-(1,3-benzodioxol-5-yl)aniline is sourced from PubChem (CID 139679587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).