N,N-bis(2-chloroethyl)-2-(7-methoxy-4,5-dihydrobenzo[g]indazol-1-yl)ethanamine;dihydrochloride

C18H25Cl4N3O — CID 90675209

IUPACN,N-bis(2-chloroethyl)-2-(7-methoxy-4,5-dihydrobenzo[g]indazol-1-yl)ethanamine;dihydrochloride
SMILESCOc1ccc2c(c1)CCc1cnn(CCN(CCCl)CCCl)c1-2.Cl.Cl
InChIInChI=1S/C18H23Cl2N3O.2ClH/c1-24-16-4-5-17-14(12-16)2-3-15-13-21-23(18(15)17)11-10-22(8-6-19)9-7-20;;/h4-5,12-13H,2-3,6-11H2,1H3;2*1H
InChIKeyUCXUASQLSNWBRB-UHFFFAOYSA-N
MW441.23 g/mol
LogP4.28
Rot. Bonds8

About N,N-bis(2-chloroethyl)-2-(7-methoxy-4,5-dihydrobenzo[g]indazol-1-yl)ethanamine;dihydrochloride

N,N-bis(2-chloroethyl)-2-(7-methoxy-4,5-dihydrobenzo[g]indazol-1-yl)ethanamine;dihydrochloride (PubChem CID 90675209) has the molecular formula C18H25Cl4N3O and a molecular weight of 441.23 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-2-(7-methoxy-4,5-dihydrobenzo[g]indazol-1-yl)ethanamine;dihydrochloride.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-2-(7-methoxy-4,5-dihydrobenzo[g]indazol-1-yl)ethanamine;dihydrochloride
PubChem CID90675209
Molecular FormulaC18H25Cl4N3O
Molecular Weight441.23 g/mol
Exact Mass439.08
IUPAC NameN,N-bis(2-chloroethyl)-2-(7-methoxy-4,5-dihydrobenzo[g]indazol-1-yl)ethanamine;dihydrochloride
SMILESCOc1ccc2c(c1)CCc1cnn(CCN(CCCl)CCCl)c1-2.Cl.Cl
InChIInChI=1S/C18H23Cl2N3O.2ClH/c1-24-16-4-5-17-14(12-16)2-3-15-13-21-23(18(15)17)11-10-22(8-6-19)9-7-20;;/h4-5,12-13H,2-3,6-11H2,1H3;2*1H
InChIKeyUCXUASQLSNWBRB-UHFFFAOYSA-N
XLogP4.28
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.23
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-2-(7-methoxy-4,5-dihydrobenzo[g]indazol-1-yl)ethanamine;dihydrochloride?
The IUPAC name of N,N-bis(2-chloroethyl)-2-(7-methoxy-4,5-dihydrobenzo[g]indazol-1-yl)ethanamine;dihydrochloride (CID 90675209) is N,N-bis(2-chloroethyl)-2-(7-methoxy-4,5-dihydrobenzo[g]indazol-1-yl)ethanamine;dihydrochloride.
What is the SMILES notation for N,N-bis(2-chloroethyl)-2-(7-methoxy-4,5-dihydrobenzo[g]indazol-1-yl)ethanamine;dihydrochloride?
The canonical SMILES for N,N-bis(2-chloroethyl)-2-(7-methoxy-4,5-dihydrobenzo[g]indazol-1-yl)ethanamine;dihydrochloride is COc1ccc2c(c1)CCc1cnn(CCN(CCCl)CCCl)c1-2.Cl.Cl.
What is the InChIKey of N,N-bis(2-chloroethyl)-2-(7-methoxy-4,5-dihydrobenzo[g]indazol-1-yl)ethanamine;dihydrochloride?
The InChIKey is UCXUASQLSNWBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3O.2ClH/c1-24-16-4-5-17-14(12-16)2-3-15-13-21-23(18(15)17)11-10-22(8-6-19)9-7-20;;/h4-5,12-13H,2-3,6-11H2,1H3;2*1H.
What are the key properties of N,N-bis(2-chloroethyl)-2-(7-methoxy-4,5-dihydrobenzo[g]indazol-1-yl)ethanamine;dihydrochloride?
N,N-bis(2-chloroethyl)-2-(7-methoxy-4,5-dihydrobenzo[g]indazol-1-yl)ethanamine;dihydrochloride has a molecular weight of 441.23 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-2-(7-methoxy-4,5-dihydrobenzo[g]indazol-1-yl)ethanamine;dihydrochloride is sourced from PubChem (CID 90675209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).