N-methyl-1-[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanamine;phthalazine

C35H33N3 — CID 174587960

IUPACN-methyl-1-[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanamine;phthalazine
SMILESCNCc1ccc(Cc2cccc3ccc4c(c23)CCC2=C4C=CCC2)cc1.c1ccc2cnncc2c1
InChIInChI=1S/C27H27N.C8H6N2/c1-28-18-20-11-9-19(10-12-20)17-23-7-4-6-22-14-15-25-24-8-3-2-5-21(24)13-16-26(25)27(22)23;1-2-4-8-6-10-9-5-7(8)3-1/h3-4,6-12,14-15,28H,2,5,13,16-18H2,1H3;1-6H
InChIKeyBRLOBAHWOUQONY-UHFFFAOYSA-N
MW495.67 g/mol
LogP7.83
Rot. Bonds4

About N-methyl-1-[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanamine;phthalazine

N-methyl-1-[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanamine;phthalazine (PubChem CID 174587960) has the molecular formula C35H33N3 and a molecular weight of 495.67 g/mol. Its IUPAC name is N-methyl-1-[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanamine;phthalazine.

Molecular Properties

Compound NameN-methyl-1-[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanamine;phthalazine
PubChem CID174587960
Molecular FormulaC35H33N3
Molecular Weight495.67 g/mol
Exact Mass495.27
IUPAC NameN-methyl-1-[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanamine;phthalazine
SMILESCNCc1ccc(Cc2cccc3ccc4c(c23)CCC2=C4C=CCC2)cc1.c1ccc2cnncc2c1
InChIInChI=1S/C27H27N.C8H6N2/c1-28-18-20-11-9-19(10-12-20)17-23-7-4-6-22-14-15-25-24-8-3-2-5-21(24)13-16-26(25)27(22)23;1-2-4-8-6-10-9-5-7(8)3-1/h3-4,6-12,14-15,28H,2,5,13,16-18H2,1H3;1-6H
InChIKeyBRLOBAHWOUQONY-UHFFFAOYSA-N
XLogP7.83
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanamine;phthalazine?
The IUPAC name of N-methyl-1-[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanamine;phthalazine (CID 174587960) is N-methyl-1-[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanamine;phthalazine.
What is the SMILES notation for N-methyl-1-[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanamine;phthalazine?
The canonical SMILES for N-methyl-1-[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanamine;phthalazine is CNCc1ccc(Cc2cccc3ccc4c(c23)CCC2=C4C=CCC2)cc1.c1ccc2cnncc2c1.
What is the InChIKey of N-methyl-1-[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanamine;phthalazine?
The InChIKey is BRLOBAHWOUQONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N.C8H6N2/c1-28-18-20-11-9-19(10-12-20)17-23-7-4-6-22-14-15-25-24-8-3-2-5-21(24)13-16-26(25)27(22)23;1-2-4-8-6-10-9-5-7(8)3-1/h3-4,6-12,14-15,28H,2,5,13,16-18H2,1H3;1-6H.
What are the key properties of N-methyl-1-[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanamine;phthalazine?
N-methyl-1-[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanamine;phthalazine has a molecular weight of 495.67 g/mol, XLogP of 7.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanamine;phthalazine is sourced from PubChem (CID 174587960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).