2-chloro-6-N-ethenyl-9-N-ethyl-7-methylidene-9-N-propyl-5,6-dihydrobenzo[7]annulene-6,9-diamine

C19H25ClN2 — CID 142252122

IUPAC2-chloro-6-N-ethenyl-9-N-ethyl-7-methylidene-9-N-propyl-5,6-dihydrobenzo[7]annulene-6,9-diamine
SMILESC=CNC1Cc2ccc(Cl)cc2C(N(CC)CCC)=CC1=C
InChIInChI=1S/C19H25ClN2/c1-5-10-22(7-3)19-11-14(4)18(21-6-2)12-15-8-9-16(20)13-17(15)19/h6,8-9,11,13,18,21H,2,4-5,7,10,12H2,1,3H3
InChIKeyJRJJVWVQPBMPIT-UHFFFAOYSA-N
MW316.88 g/mol
LogP4.63
Rot. Bonds6

About 2-chloro-6-N-ethenyl-9-N-ethyl-7-methylidene-9-N-propyl-5,6-dihydrobenzo[7]annulene-6,9-diamine

2-chloro-6-N-ethenyl-9-N-ethyl-7-methylidene-9-N-propyl-5,6-dihydrobenzo[7]annulene-6,9-diamine (PubChem CID 142252122) has the molecular formula C19H25ClN2 and a molecular weight of 316.88 g/mol. Its IUPAC name is 2-chloro-6-N-ethenyl-9-N-ethyl-7-methylidene-9-N-propyl-5,6-dihydrobenzo[7]annulene-6,9-diamine.

Molecular Properties

Compound Name2-chloro-6-N-ethenyl-9-N-ethyl-7-methylidene-9-N-propyl-5,6-dihydrobenzo[7]annulene-6,9-diamine
PubChem CID142252122
Molecular FormulaC19H25ClN2
Molecular Weight316.88 g/mol
Exact Mass316.17
IUPAC Name2-chloro-6-N-ethenyl-9-N-ethyl-7-methylidene-9-N-propyl-5,6-dihydrobenzo[7]annulene-6,9-diamine
SMILESC=CNC1Cc2ccc(Cl)cc2C(N(CC)CCC)=CC1=C
InChIInChI=1S/C19H25ClN2/c1-5-10-22(7-3)19-11-14(4)18(21-6-2)12-15-8-9-16(20)13-17(15)19/h6,8-9,11,13,18,21H,2,4-5,7,10,12H2,1,3H3
InChIKeyJRJJVWVQPBMPIT-UHFFFAOYSA-N
XLogP4.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.88
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-N-ethenyl-9-N-ethyl-7-methylidene-9-N-propyl-5,6-dihydrobenzo[7]annulene-6,9-diamine?
The IUPAC name of 2-chloro-6-N-ethenyl-9-N-ethyl-7-methylidene-9-N-propyl-5,6-dihydrobenzo[7]annulene-6,9-diamine (CID 142252122) is 2-chloro-6-N-ethenyl-9-N-ethyl-7-methylidene-9-N-propyl-5,6-dihydrobenzo[7]annulene-6,9-diamine.
What is the SMILES notation for 2-chloro-6-N-ethenyl-9-N-ethyl-7-methylidene-9-N-propyl-5,6-dihydrobenzo[7]annulene-6,9-diamine?
The canonical SMILES for 2-chloro-6-N-ethenyl-9-N-ethyl-7-methylidene-9-N-propyl-5,6-dihydrobenzo[7]annulene-6,9-diamine is C=CNC1Cc2ccc(Cl)cc2C(N(CC)CCC)=CC1=C.
What is the InChIKey of 2-chloro-6-N-ethenyl-9-N-ethyl-7-methylidene-9-N-propyl-5,6-dihydrobenzo[7]annulene-6,9-diamine?
The InChIKey is JRJJVWVQPBMPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2/c1-5-10-22(7-3)19-11-14(4)18(21-6-2)12-15-8-9-16(20)13-17(15)19/h6,8-9,11,13,18,21H,2,4-5,7,10,12H2,1,3H3.
What are the key properties of 2-chloro-6-N-ethenyl-9-N-ethyl-7-methylidene-9-N-propyl-5,6-dihydrobenzo[7]annulene-6,9-diamine?
2-chloro-6-N-ethenyl-9-N-ethyl-7-methylidene-9-N-propyl-5,6-dihydrobenzo[7]annulene-6,9-diamine has a molecular weight of 316.88 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-N-ethenyl-9-N-ethyl-7-methylidene-9-N-propyl-5,6-dihydrobenzo[7]annulene-6,9-diamine is sourced from PubChem (CID 142252122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).