3-[(4-methylphenyl)-phenylmethoxy]-N-propan-2-ylpropan-1-amine;hydrochloride

C20H28ClNO — CID 15945453

IUPAC3-[(4-methylphenyl)-phenylmethoxy]-N-propan-2-ylpropan-1-amine;hydrochloride
SMILESCc1ccc(C(OCCCNC(C)C)c2ccccc2)cc1.Cl
InChIInChI=1S/C20H27NO.ClH/c1-16(2)21-14-7-15-22-20(18-8-5-4-6-9-18)19-12-10-17(3)11-13-19;/h4-6,8-13,16,20-21H,7,14-15H2,1-3H3;1H
InChIKeyLMEBNDUEXFFRKH-UHFFFAOYSA-N
MW333.90 g/mol
LogP4.91
Rot. Bonds8

About 3-[(4-methylphenyl)-phenylmethoxy]-N-propan-2-ylpropan-1-amine;hydrochloride

3-[(4-methylphenyl)-phenylmethoxy]-N-propan-2-ylpropan-1-amine;hydrochloride (PubChem CID 15945453) has the molecular formula C20H28ClNO and a molecular weight of 333.90 g/mol. Its IUPAC name is 3-[(4-methylphenyl)-phenylmethoxy]-N-propan-2-ylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[(4-methylphenyl)-phenylmethoxy]-N-propan-2-ylpropan-1-amine;hydrochloride
PubChem CID15945453
Molecular FormulaC20H28ClNO
Molecular Weight333.90 g/mol
Exact Mass333.19
IUPAC Name3-[(4-methylphenyl)-phenylmethoxy]-N-propan-2-ylpropan-1-amine;hydrochloride
SMILESCc1ccc(C(OCCCNC(C)C)c2ccccc2)cc1.Cl
InChIInChI=1S/C20H27NO.ClH/c1-16(2)21-14-7-15-22-20(18-8-5-4-6-9-18)19-12-10-17(3)11-13-19;/h4-6,8-13,16,20-21H,7,14-15H2,1-3H3;1H
InChIKeyLMEBNDUEXFFRKH-UHFFFAOYSA-N
XLogP4.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.90
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)-phenylmethoxy]-N-propan-2-ylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[(4-methylphenyl)-phenylmethoxy]-N-propan-2-ylpropan-1-amine;hydrochloride (CID 15945453) is 3-[(4-methylphenyl)-phenylmethoxy]-N-propan-2-ylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[(4-methylphenyl)-phenylmethoxy]-N-propan-2-ylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[(4-methylphenyl)-phenylmethoxy]-N-propan-2-ylpropan-1-amine;hydrochloride is Cc1ccc(C(OCCCNC(C)C)c2ccccc2)cc1.Cl.
What is the InChIKey of 3-[(4-methylphenyl)-phenylmethoxy]-N-propan-2-ylpropan-1-amine;hydrochloride?
The InChIKey is LMEBNDUEXFFRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO.ClH/c1-16(2)21-14-7-15-22-20(18-8-5-4-6-9-18)19-12-10-17(3)11-13-19;/h4-6,8-13,16,20-21H,7,14-15H2,1-3H3;1H.
What are the key properties of 3-[(4-methylphenyl)-phenylmethoxy]-N-propan-2-ylpropan-1-amine;hydrochloride?
3-[(4-methylphenyl)-phenylmethoxy]-N-propan-2-ylpropan-1-amine;hydrochloride has a molecular weight of 333.90 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)-phenylmethoxy]-N-propan-2-ylpropan-1-amine;hydrochloride is sourced from PubChem (CID 15945453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).