(3,5-dimethylphenyl)-(ethylaminomethyl)carbamic acid

C12H18N2O2 — CID 70540596

IUPAC(3,5-dimethylphenyl)-(ethylaminomethyl)carbamic acid
SMILESCCNCN(C(=O)O)c1cc(C)cc(C)c1
InChIInChI=1S/C12H18N2O2/c1-4-13-8-14(12(15)16)11-6-9(2)5-10(3)7-11/h5-7,13H,4,8H2,1-3H3,(H,15,16)
InChIKeyHKBTWYQGMUPHKH-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.35
Rot. Bonds4

About (3,5-dimethylphenyl)-(ethylaminomethyl)carbamic acid

(3,5-dimethylphenyl)-(ethylaminomethyl)carbamic acid (PubChem CID 70540596) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-(ethylaminomethyl)carbamic acid.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-(ethylaminomethyl)carbamic acid
PubChem CID70540596
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(3,5-dimethylphenyl)-(ethylaminomethyl)carbamic acid
SMILESCCNCN(C(=O)O)c1cc(C)cc(C)c1
InChIInChI=1S/C12H18N2O2/c1-4-13-8-14(12(15)16)11-6-9(2)5-10(3)7-11/h5-7,13H,4,8H2,1-3H3,(H,15,16)
InChIKeyHKBTWYQGMUPHKH-UHFFFAOYSA-N
XLogP2.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-(ethylaminomethyl)carbamic acid?
The IUPAC name of (3,5-dimethylphenyl)-(ethylaminomethyl)carbamic acid (CID 70540596) is (3,5-dimethylphenyl)-(ethylaminomethyl)carbamic acid.
What is the SMILES notation for (3,5-dimethylphenyl)-(ethylaminomethyl)carbamic acid?
The canonical SMILES for (3,5-dimethylphenyl)-(ethylaminomethyl)carbamic acid is CCNCN(C(=O)O)c1cc(C)cc(C)c1.
What is the InChIKey of (3,5-dimethylphenyl)-(ethylaminomethyl)carbamic acid?
The InChIKey is HKBTWYQGMUPHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-4-13-8-14(12(15)16)11-6-9(2)5-10(3)7-11/h5-7,13H,4,8H2,1-3H3,(H,15,16).
What are the key properties of (3,5-dimethylphenyl)-(ethylaminomethyl)carbamic acid?
(3,5-dimethylphenyl)-(ethylaminomethyl)carbamic acid has a molecular weight of 222.29 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)-(ethylaminomethyl)carbamic acid is sourced from PubChem (CID 70540596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).