N-[(3,5-dichloro-4-isocyanatophenyl)methyl]-N-propan-2-ylpropan-2-amine;hydrochloride

C14H19Cl3N2O — CID 162335034

IUPACN-[(3,5-dichloro-4-isocyanatophenyl)methyl]-N-propan-2-ylpropan-2-amine;hydrochloride
SMILESCC(C)N(Cc1cc(Cl)c(N=C=O)c(Cl)c1)C(C)C.Cl
InChIInChI=1S/C14H18Cl2N2O.ClH/c1-9(2)18(10(3)4)7-11-5-12(15)14(17-8-19)13(16)6-11;/h5-6,9-10H,7H2,1-4H3;1H
InChIKeyJYXJNOZWMHGUNR-UHFFFAOYSA-N
MW337.68 g/mol
LogP5.00
Rot. Bonds5

About N-[(3,5-dichloro-4-isocyanatophenyl)methyl]-N-propan-2-ylpropan-2-amine;hydrochloride

N-[(3,5-dichloro-4-isocyanatophenyl)methyl]-N-propan-2-ylpropan-2-amine;hydrochloride (PubChem CID 162335034) has the molecular formula C14H19Cl3N2O and a molecular weight of 337.68 g/mol. Its IUPAC name is N-[(3,5-dichloro-4-isocyanatophenyl)methyl]-N-propan-2-ylpropan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3,5-dichloro-4-isocyanatophenyl)methyl]-N-propan-2-ylpropan-2-amine;hydrochloride
PubChem CID162335034
Molecular FormulaC14H19Cl3N2O
Molecular Weight337.68 g/mol
Exact Mass336.06
IUPAC NameN-[(3,5-dichloro-4-isocyanatophenyl)methyl]-N-propan-2-ylpropan-2-amine;hydrochloride
SMILESCC(C)N(Cc1cc(Cl)c(N=C=O)c(Cl)c1)C(C)C.Cl
InChIInChI=1S/C14H18Cl2N2O.ClH/c1-9(2)18(10(3)4)7-11-5-12(15)14(17-8-19)13(16)6-11;/h5-6,9-10H,7H2,1-4H3;1H
InChIKeyJYXJNOZWMHGUNR-UHFFFAOYSA-N
XLogP5.00
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.68
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-4-isocyanatophenyl)methyl]-N-propan-2-ylpropan-2-amine;hydrochloride?
The IUPAC name of N-[(3,5-dichloro-4-isocyanatophenyl)methyl]-N-propan-2-ylpropan-2-amine;hydrochloride (CID 162335034) is N-[(3,5-dichloro-4-isocyanatophenyl)methyl]-N-propan-2-ylpropan-2-amine;hydrochloride.
What is the SMILES notation for N-[(3,5-dichloro-4-isocyanatophenyl)methyl]-N-propan-2-ylpropan-2-amine;hydrochloride?
The canonical SMILES for N-[(3,5-dichloro-4-isocyanatophenyl)methyl]-N-propan-2-ylpropan-2-amine;hydrochloride is CC(C)N(Cc1cc(Cl)c(N=C=O)c(Cl)c1)C(C)C.Cl.
What is the InChIKey of N-[(3,5-dichloro-4-isocyanatophenyl)methyl]-N-propan-2-ylpropan-2-amine;hydrochloride?
The InChIKey is JYXJNOZWMHGUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O.ClH/c1-9(2)18(10(3)4)7-11-5-12(15)14(17-8-19)13(16)6-11;/h5-6,9-10H,7H2,1-4H3;1H.
What are the key properties of N-[(3,5-dichloro-4-isocyanatophenyl)methyl]-N-propan-2-ylpropan-2-amine;hydrochloride?
N-[(3,5-dichloro-4-isocyanatophenyl)methyl]-N-propan-2-ylpropan-2-amine;hydrochloride has a molecular weight of 337.68 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-4-isocyanatophenyl)methyl]-N-propan-2-ylpropan-2-amine;hydrochloride is sourced from PubChem (CID 162335034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).