[2-(chloromethyl)phenanthren-1-yl]methanimine

C16H12ClN — CID 144673749

IUPAC[2-(chloromethyl)phenanthren-1-yl]methanimine
SMILES[H]/N=C/c1c(CCl)ccc2c1ccc1ccccc12
InChIInChI=1S/C16H12ClN/c17-9-12-6-8-14-13-4-2-1-3-11(13)5-7-15(14)16(12)10-18/h1-8,10,18H,9H2/b18-10+
InChIKeyIVPRUJYVBLHXCT-VCHYOVAHSA-N
MW253.73 g/mol
LogP4.73
Rot. Bonds2

About [2-(chloromethyl)phenanthren-1-yl]methanimine

[2-(chloromethyl)phenanthren-1-yl]methanimine (PubChem CID 144673749) has the molecular formula C16H12ClN and a molecular weight of 253.73 g/mol. Its IUPAC name is [2-(chloromethyl)phenanthren-1-yl]methanimine.

Molecular Properties

Compound Name[2-(chloromethyl)phenanthren-1-yl]methanimine
PubChem CID144673749
Molecular FormulaC16H12ClN
Molecular Weight253.73 g/mol
Exact Mass253.07
IUPAC Name[2-(chloromethyl)phenanthren-1-yl]methanimine
SMILES[H]/N=C/c1c(CCl)ccc2c1ccc1ccccc12
InChIInChI=1S/C16H12ClN/c17-9-12-6-8-14-13-4-2-1-3-11(13)5-7-15(14)16(12)10-18/h1-8,10,18H,9H2/b18-10+
InChIKeyIVPRUJYVBLHXCT-VCHYOVAHSA-N
XLogP4.73
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

chrysene;iron
CID 157379031
ethene;picene
CID 175286520
phenanthrene;sulfane
CID 159172584
phenanthrene;phosphane
CID 161431298
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
benzo[c]phenanthrene;chrysene
CID 161372898
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
2-(chloromethyl)naphthalene-1-carbaldehyde;quinolin-1-ium;chloride
CID 23358540
3-(chloromethyl)benzo[g][1]benzofuran
CID 25132169
1-ethenyl-2-methylphenanthrene
CID 18927842
butane;chrysene;ethane
CID 143984277
heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
CID 21088016

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)phenanthren-1-yl]methanimine?
The IUPAC name of [2-(chloromethyl)phenanthren-1-yl]methanimine (CID 144673749) is [2-(chloromethyl)phenanthren-1-yl]methanimine.
What is the SMILES notation for [2-(chloromethyl)phenanthren-1-yl]methanimine?
The canonical SMILES for [2-(chloromethyl)phenanthren-1-yl]methanimine is [H]/N=C/c1c(CCl)ccc2c1ccc1ccccc12.
What is the InChIKey of [2-(chloromethyl)phenanthren-1-yl]methanimine?
The InChIKey is IVPRUJYVBLHXCT-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H12ClN/c17-9-12-6-8-14-13-4-2-1-3-11(13)5-7-15(14)16(12)10-18/h1-8,10,18H,9H2/b18-10+.
What are the key properties of [2-(chloromethyl)phenanthren-1-yl]methanimine?
[2-(chloromethyl)phenanthren-1-yl]methanimine has a molecular weight of 253.73 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)phenanthren-1-yl]methanimine is sourced from PubChem (CID 144673749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).