(4R)-4-(3,4-dichlorophenyl)-4-(1H-indol-4-yl)-N-methylbutan-1-amine;hydrochloride

C19H21Cl3N2 — CID 44569529

IUPAC(4R)-4-(3,4-dichlorophenyl)-4-(1H-indol-4-yl)-N-methylbutan-1-amine;hydrochloride
SMILESCNCCC[C@H](c1ccc(Cl)c(Cl)c1)c1cccc2[nH]ccc12.Cl
InChIInChI=1S/C19H20Cl2N2.ClH/c1-22-10-3-5-14(13-7-8-17(20)18(21)12-13)15-4-2-6-19-16(15)9-11-23-19;/h2,4,6-9,11-12,14,22-23H,3,5,10H2,1H3;1H/t14-;/m1./s1
InChIKeyFTYURXOVOPEKDO-PFEQFJNWSA-N
MW383.75 g/mol
LogP6.03
Rot. Bonds6

About (4R)-4-(3,4-dichlorophenyl)-4-(1H-indol-4-yl)-N-methylbutan-1-amine;hydrochloride

(4R)-4-(3,4-dichlorophenyl)-4-(1H-indol-4-yl)-N-methylbutan-1-amine;hydrochloride (PubChem CID 44569529) has the molecular formula C19H21Cl3N2 and a molecular weight of 383.75 g/mol. Its IUPAC name is (4R)-4-(3,4-dichlorophenyl)-4-(1H-indol-4-yl)-N-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(4R)-4-(3,4-dichlorophenyl)-4-(1H-indol-4-yl)-N-methylbutan-1-amine;hydrochloride
PubChem CID44569529
Molecular FormulaC19H21Cl3N2
Molecular Weight383.75 g/mol
Exact Mass382.08
IUPAC Name(4R)-4-(3,4-dichlorophenyl)-4-(1H-indol-4-yl)-N-methylbutan-1-amine;hydrochloride
SMILESCNCCC[C@H](c1ccc(Cl)c(Cl)c1)c1cccc2[nH]ccc12.Cl
InChIInChI=1S/C19H20Cl2N2.ClH/c1-22-10-3-5-14(13-7-8-17(20)18(21)12-13)15-4-2-6-19-16(15)9-11-23-19;/h2,4,6-9,11-12,14,22-23H,3,5,10H2,1H3;1H/t14-;/m1./s1
InChIKeyFTYURXOVOPEKDO-PFEQFJNWSA-N
XLogP6.03
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.75
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 (4R)-4-(3,4-dichlorophenyl)-4-(1H-indol-4-yl)-N-methylbutan-1-amine;hydrochloride?
The IUPAC name of (4R)-4-(3,4-dichlorophenyl)-4-(1H-indol-4-yl)-N-methylbutan-1-amine;hydrochloride (CID 44569529) is (4R)-4-(3,4-dichlorophenyl)-4-(1H-indol-4-yl)-N-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (4R)-4-(3,4-dichlorophenyl)-4-(1H-indol-4-yl)-N-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (4R)-4-(3,4-dichlorophenyl)-4-(1H-indol-4-yl)-N-methylbutan-1-amine;hydrochloride is CNCCC[C@H](c1ccc(Cl)c(Cl)c1)c1cccc2[nH]ccc12.Cl.
What is the InChIKey of (4R)-4-(3,4-dichlorophenyl)-4-(1H-indol-4-yl)-N-methylbutan-1-amine;hydrochloride?
The InChIKey is FTYURXOVOPEKDO-PFEQFJNWSA-N. The full InChI is InChI=1S/C19H20Cl2N2.ClH/c1-22-10-3-5-14(13-7-8-17(20)18(21)12-13)15-4-2-6-19-16(15)9-11-23-19;/h2,4,6-9,11-12,14,22-23H,3,5,10H2,1H3;1H/t14-;/m1./s1.
What are the key properties of (4R)-4-(3,4-dichlorophenyl)-4-(1H-indol-4-yl)-N-methylbutan-1-amine;hydrochloride?
(4R)-4-(3,4-dichlorophenyl)-4-(1H-indol-4-yl)-N-methylbutan-1-amine;hydrochloride has a molecular weight of 383.75 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,4-dichlorophenyl)-4-(1H-indol-4-yl)-N-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 44569529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).