2-(chloromethyl)oxirane;N,N'-dibenzylethane-1,2-diamine;ethane

C21H31ClN2O — CID 90707718

IUPAC2-(chloromethyl)oxirane;N,N'-dibenzylethane-1,2-diamine;ethane
SMILESCC.ClCC1CO1.c1ccc(CNCCNCc2ccccc2)cc1
InChIInChI=1S/C16H20N2.C3H5ClO.C2H6/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;4-1-3-2-5-3;1-2/h1-10,17-18H,11-14H2;3H,1-2H2;1-2H3
InChIKeyHJUNTVGCIDROKT-UHFFFAOYSA-N
MW362.95 g/mol
LogP4.22
Rot. Bonds8

About 2-(chloromethyl)oxirane;N,N'-dibenzylethane-1,2-diamine;ethane

2-(chloromethyl)oxirane;N,N'-dibenzylethane-1,2-diamine;ethane (PubChem CID 90707718) has the molecular formula C21H31ClN2O and a molecular weight of 362.95 g/mol. Its IUPAC name is 2-(chloromethyl)oxirane;N,N'-dibenzylethane-1,2-diamine;ethane.

Molecular Properties

Compound Name2-(chloromethyl)oxirane;N,N'-dibenzylethane-1,2-diamine;ethane
PubChem CID90707718
Molecular FormulaC21H31ClN2O
Molecular Weight362.95 g/mol
Exact Mass362.21
IUPAC Name2-(chloromethyl)oxirane;N,N'-dibenzylethane-1,2-diamine;ethane
SMILESCC.ClCC1CO1.c1ccc(CNCCNCc2ccccc2)cc1
InChIInChI=1S/C16H20N2.C3H5ClO.C2H6/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;4-1-3-2-5-3;1-2/h1-10,17-18H,11-14H2;3H,1-2H2;1-2H3
InChIKeyHJUNTVGCIDROKT-UHFFFAOYSA-N
XLogP4.22
TPSA36.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.95
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(chloromethyl)oxirane;(2S)-1-chloro-3-(2-phenylethylamino)propan-2-ol
CID 159171306
N-benzylpropan-1-amine;ethane;propane
CID 145164103
N-benzyl-2-(1,3-dioxol-2-yl)ethanamine
CID 141491732
N-benzyl-12-chlorododecan-1-amine
CID 175007443
N-benzyl-N'-cyclobutylethane-1,2-diamine
CID 71627766
(2R,4R)-4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane
CID 92532420
N-benzylbutan-1-amine;ethane;ethene
CID 143478756
ethane;2-(2-phenylethyl)oxirane;propane
CID 90817072
N-benzyl-1-phenylmethanamine;hydrate
CID 173452781
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
4-(chloromethyl)-2-(3-methylphenyl)-1,3-dioxolane
CID 79022072
N-benzyl-2-(2-phenyloxetan-3-yl)propan-1-amine
CID 175425806

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)oxirane;N,N'-dibenzylethane-1,2-diamine;ethane?
The IUPAC name of 2-(chloromethyl)oxirane;N,N'-dibenzylethane-1,2-diamine;ethane (CID 90707718) is 2-(chloromethyl)oxirane;N,N'-dibenzylethane-1,2-diamine;ethane.
What is the SMILES notation for 2-(chloromethyl)oxirane;N,N'-dibenzylethane-1,2-diamine;ethane?
The canonical SMILES for 2-(chloromethyl)oxirane;N,N'-dibenzylethane-1,2-diamine;ethane is CC.ClCC1CO1.c1ccc(CNCCNCc2ccccc2)cc1.
What is the InChIKey of 2-(chloromethyl)oxirane;N,N'-dibenzylethane-1,2-diamine;ethane?
The InChIKey is HJUNTVGCIDROKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2.C3H5ClO.C2H6/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;4-1-3-2-5-3;1-2/h1-10,17-18H,11-14H2;3H,1-2H2;1-2H3.
What are the key properties of 2-(chloromethyl)oxirane;N,N'-dibenzylethane-1,2-diamine;ethane?
2-(chloromethyl)oxirane;N,N'-dibenzylethane-1,2-diamine;ethane has a molecular weight of 362.95 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)oxirane;N,N'-dibenzylethane-1,2-diamine;ethane is sourced from PubChem (CID 90707718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).