N-ethylethanamine;4-methylbenzoic acid;hydrochloride

C12H20ClNO2 — CID 70353641

IUPACN-ethylethanamine;4-methylbenzoic acid;hydrochloride
SMILESCCNCC.Cc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C8H8O2.C4H11N.ClH/c1-6-2-4-7(5-3-6)8(9)10;1-3-5-4-2;/h2-5H,1H3,(H,9,10);5H,3-4H2,1-2H3;1H
InChIKeyYOUDUPVLNOCZHO-UHFFFAOYSA-N
MW245.75 g/mol
LogP2.73
Rot. Bonds3

About N-ethylethanamine;4-methylbenzoic acid;hydrochloride

N-ethylethanamine;4-methylbenzoic acid;hydrochloride (PubChem CID 70353641) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is N-ethylethanamine;4-methylbenzoic acid;hydrochloride.

Molecular Properties

Compound NameN-ethylethanamine;4-methylbenzoic acid;hydrochloride
PubChem CID70353641
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC NameN-ethylethanamine;4-methylbenzoic acid;hydrochloride
SMILESCCNCC.Cc1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C8H8O2.C4H11N.ClH/c1-6-2-4-7(5-3-6)8(9)10;1-3-5-4-2;/h2-5H,1H3,(H,9,10);5H,3-4H2,1-2H3;1H
InChIKeyYOUDUPVLNOCZHO-UHFFFAOYSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methylbenzoic acid;molecular nitrogen;hydrochloride
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alumane;4-methylbenzoic acid
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indigane;4-methylbenzoic acid
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sodium 4-methylbenzoic acid
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acetaldehyde;4-methylbenzoic acid
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N-ethylethanamine;methyl 4-methylbenzoate
CID 18508179
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
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acetic acid;4-methylbenzoic acid
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benzoic acid;4-methylbenzoic acid
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acetonitrile;4-methylbenzoic acid
CID 174694292

Frequently Asked Questions

What is the IUPAC name of N-ethylethanamine;4-methylbenzoic acid;hydrochloride?
The IUPAC name of N-ethylethanamine;4-methylbenzoic acid;hydrochloride (CID 70353641) is N-ethylethanamine;4-methylbenzoic acid;hydrochloride.
What is the SMILES notation for N-ethylethanamine;4-methylbenzoic acid;hydrochloride?
The canonical SMILES for N-ethylethanamine;4-methylbenzoic acid;hydrochloride is CCNCC.Cc1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of N-ethylethanamine;4-methylbenzoic acid;hydrochloride?
The InChIKey is YOUDUPVLNOCZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C4H11N.ClH/c1-6-2-4-7(5-3-6)8(9)10;1-3-5-4-2;/h2-5H,1H3,(H,9,10);5H,3-4H2,1-2H3;1H.
What are the key properties of N-ethylethanamine;4-methylbenzoic acid;hydrochloride?
N-ethylethanamine;4-methylbenzoic acid;hydrochloride has a molecular weight of 245.75 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylethanamine;4-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 70353641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).