(NE)-N-[1-[4-chloro-3-[2-[(dimethylamino)methyl]phenyl]phenyl]ethylidene]hydroxylamine

C17H19ClN2O — CID 110447896

IUPAC(NE)-N-[1-[4-chloro-3-[2-[(dimethylamino)methyl]phenyl]phenyl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1ccc(Cl)c(-c2ccccc2CN(C)C)c1
InChIInChI=1S/C17H19ClN2O/c1-12(19-21)13-8-9-17(18)16(10-13)15-7-5-4-6-14(15)11-20(2)3/h4-10,21H,11H2,1-3H3/b19-12+
InChIKeyBTDSPFATYVXYNB-XDHOZWIPSA-N
MW302.81 g/mol
LogP4.27
Rot. Bonds4

About (NE)-N-[1-[4-chloro-3-[2-[(dimethylamino)methyl]phenyl]phenyl]ethylidene]hydroxylamine

(NE)-N-[1-[4-chloro-3-[2-[(dimethylamino)methyl]phenyl]phenyl]ethylidene]hydroxylamine (PubChem CID 110447896) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is (NE)-N-[1-[4-chloro-3-[2-[(dimethylamino)methyl]phenyl]phenyl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[4-chloro-3-[2-[(dimethylamino)methyl]phenyl]phenyl]ethylidene]hydroxylamine
PubChem CID110447896
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name(NE)-N-[1-[4-chloro-3-[2-[(dimethylamino)methyl]phenyl]phenyl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1ccc(Cl)c(-c2ccccc2CN(C)C)c1
InChIInChI=1S/C17H19ClN2O/c1-12(19-21)13-8-9-17(18)16(10-13)15-7-5-4-6-14(15)11-20(2)3/h4-10,21H,11H2,1-3H3/b19-12+
InChIKeyBTDSPFATYVXYNB-XDHOZWIPSA-N
XLogP4.27
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[4-chloro-3-[2-[(dimethylamino)methyl]phenyl]phenyl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[4-chloro-3-[2-[(dimethylamino)methyl]phenyl]phenyl]ethylidene]hydroxylamine (CID 110447896) is (NE)-N-[1-[4-chloro-3-[2-[(dimethylamino)methyl]phenyl]phenyl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[4-chloro-3-[2-[(dimethylamino)methyl]phenyl]phenyl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[4-chloro-3-[2-[(dimethylamino)methyl]phenyl]phenyl]ethylidene]hydroxylamine is C/C(=N\O)c1ccc(Cl)c(-c2ccccc2CN(C)C)c1.
What is the InChIKey of (NE)-N-[1-[4-chloro-3-[2-[(dimethylamino)methyl]phenyl]phenyl]ethylidene]hydroxylamine?
The InChIKey is BTDSPFATYVXYNB-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-12(19-21)13-8-9-17(18)16(10-13)15-7-5-4-6-14(15)11-20(2)3/h4-10,21H,11H2,1-3H3/b19-12+.
What are the key properties of (NE)-N-[1-[4-chloro-3-[2-[(dimethylamino)methyl]phenyl]phenyl]ethylidene]hydroxylamine?
(NE)-N-[1-[4-chloro-3-[2-[(dimethylamino)methyl]phenyl]phenyl]ethylidene]hydroxylamine has a molecular weight of 302.81 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[4-chloro-3-[2-[(dimethylamino)methyl]phenyl]phenyl]ethylidene]hydroxylamine is sourced from PubChem (CID 110447896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).