2-(aminomethyl)-3-methyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine

C13H21N3O — CID 70539842

IUPAC2-(aminomethyl)-3-methyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine
SMILESCc1c(NCC2CCCO2)ccc(N)c1CN
InChIInChI=1S/C13H21N3O/c1-9-11(7-14)12(15)4-5-13(9)16-8-10-3-2-6-17-10/h4-5,10,16H,2-3,6-8,14-15H2,1H3
InChIKeyQBALVAFQDSSTQJ-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.63
Rot. Bonds4

About 2-(aminomethyl)-3-methyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine

2-(aminomethyl)-3-methyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine (PubChem CID 70539842) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(aminomethyl)-3-methyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-(aminomethyl)-3-methyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine
PubChem CID70539842
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-(aminomethyl)-3-methyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine
SMILESCc1c(NCC2CCCO2)ccc(N)c1CN
InChIInChI=1S/C13H21N3O/c1-9-11(7-14)12(15)4-5-13(9)16-8-10-3-2-6-17-10/h4-5,10,16H,2-3,6-8,14-15H2,1H3
InChIKeyQBALVAFQDSSTQJ-UHFFFAOYSA-N
XLogP1.63
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 43115525
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 28585976
2-methyl-3-N-[2-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 63062740
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
4-amino-N-methyl-3-(oxolan-2-ylmethylamino)benzamide
CID 63356726
6-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 43115518
2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 60721681
6-methoxy-2-N-(oxolan-2-ylmethyl)pyridine-2,5-diamine
CID 43261205
2-methyl-N-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylaniline
CID 82834994
2-amino-4-methyl-5-(oxolan-2-ylmethylamino)-3-phenylbenzoic acid
CID 87483061
5-amino-N-methyl-2-[[(2R)-oxolan-2-yl]methylamino]benzamide
CID 100641777
3-amino-N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzamide
CID 133164866

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-methyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine?
The IUPAC name of 2-(aminomethyl)-3-methyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine (CID 70539842) is 2-(aminomethyl)-3-methyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-(aminomethyl)-3-methyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine?
The canonical SMILES for 2-(aminomethyl)-3-methyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine is Cc1c(NCC2CCCO2)ccc(N)c1CN.
What is the InChIKey of 2-(aminomethyl)-3-methyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine?
The InChIKey is QBALVAFQDSSTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-9-11(7-14)12(15)4-5-13(9)16-8-10-3-2-6-17-10/h4-5,10,16H,2-3,6-8,14-15H2,1H3.
What are the key properties of 2-(aminomethyl)-3-methyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine?
2-(aminomethyl)-3-methyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine has a molecular weight of 235.33 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-methyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine is sourced from PubChem (CID 70539842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).