N'-(3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine

C19H27ClN4 — CID 102553146

IUPACN'-(3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
SMILESCN(C)C(CNC1CCCCc2ccc(Cl)cc21)c1cnn(C)c1
InChIInChI=1S/C19H27ClN4/c1-23(2)19(15-11-22-24(3)13-15)12-21-18-7-5-4-6-14-8-9-16(20)10-17(14)18/h8-11,13,18-19,21H,4-7,12H2,1-3H3
InChIKeyCLKCVNAPHHQZPN-UHFFFAOYSA-N
MW346.91 g/mol
LogP3.73
Rot. Bonds5

About N'-(3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine

N'-(3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine (PubChem CID 102553146) has the molecular formula C19H27ClN4 and a molecular weight of 346.91 g/mol. Its IUPAC name is N'-(3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
PubChem CID102553146
Molecular FormulaC19H27ClN4
Molecular Weight346.91 g/mol
Exact Mass346.19
IUPAC NameN'-(3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
SMILESCN(C)C(CNC1CCCCc2ccc(Cl)cc21)c1cnn(C)c1
InChIInChI=1S/C19H27ClN4/c1-23(2)19(15-11-22-24(3)13-15)12-21-18-7-5-4-6-14-8-9-16(20)10-17(14)18/h8-11,13,18-19,21H,4-7,12H2,1-3H3
InChIKeyCLKCVNAPHHQZPN-UHFFFAOYSA-N
XLogP3.73
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.91
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N'-(3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine?
The IUPAC name of N'-(3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine (CID 102553146) is N'-(3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine is CN(C)C(CNC1CCCCc2ccc(Cl)cc21)c1cnn(C)c1.
What is the InChIKey of N'-(3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine?
The InChIKey is CLKCVNAPHHQZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4/c1-23(2)19(15-11-22-24(3)13-15)12-21-18-7-5-4-6-14-8-9-16(20)10-17(14)18/h8-11,13,18-19,21H,4-7,12H2,1-3H3.
What are the key properties of N'-(3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine?
N'-(3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine has a molecular weight of 346.91 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 102553146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).