N-[[4-(2-aminoethyl)phenyl]methyl]-2,4,6-trimethyloxane-4-carboxamide;hydrochloride

C18H29ClN2O2 — CID 154577907

IUPACN-[[4-(2-aminoethyl)phenyl]methyl]-2,4,6-trimethyloxane-4-carboxamide;hydrochloride
SMILESCC1CC(C)(C(=O)NCc2ccc(CCN)cc2)CC(C)O1.Cl
InChIInChI=1S/C18H28N2O2.ClH/c1-13-10-18(3,11-14(2)22-13)17(21)20-12-16-6-4-15(5-7-16)8-9-19;/h4-7,13-14H,8-12,19H2,1-3H3,(H,20,21);1H
InChIKeyXBMGTIZTUHHKBJ-UHFFFAOYSA-N
MW340.90 g/mol
LogP2.82
Rot. Bonds5

About N-[[4-(2-aminoethyl)phenyl]methyl]-2,4,6-trimethyloxane-4-carboxamide;hydrochloride

N-[[4-(2-aminoethyl)phenyl]methyl]-2,4,6-trimethyloxane-4-carboxamide;hydrochloride (PubChem CID 154577907) has the molecular formula C18H29ClN2O2 and a molecular weight of 340.90 g/mol. Its IUPAC name is N-[[4-(2-aminoethyl)phenyl]methyl]-2,4,6-trimethyloxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-(2-aminoethyl)phenyl]methyl]-2,4,6-trimethyloxane-4-carboxamide;hydrochloride
PubChem CID154577907
Molecular FormulaC18H29ClN2O2
Molecular Weight340.90 g/mol
Exact Mass340.19
IUPAC NameN-[[4-(2-aminoethyl)phenyl]methyl]-2,4,6-trimethyloxane-4-carboxamide;hydrochloride
SMILESCC1CC(C)(C(=O)NCc2ccc(CCN)cc2)CC(C)O1.Cl
InChIInChI=1S/C18H28N2O2.ClH/c1-13-10-18(3,11-14(2)22-13)17(21)20-12-16-6-4-15(5-7-16)8-9-19;/h4-7,13-14H,8-12,19H2,1-3H3,(H,20,21);1H
InChIKeyXBMGTIZTUHHKBJ-UHFFFAOYSA-N
XLogP2.82
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(2-aminoethyl)phenyl]methyl]-1-methylcyclohexane-1-carboxamide
CID 106827980
N-[[4-(2-aminoethyl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 62501487
1-[[4-(2-aminoethyl)phenyl]methyl]-3-cyclopropylurea
CID 55104129
N-[[4-(2-aminoethyl)phenyl]methyl]cyclooctanecarboxamide
CID 65022816
N-[[4-(2-aminoethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 79161738
1-[[4-(2-aminoethyl)phenyl]methyl]-3-cyclohexylurea
CID 62500632
N-[[4-(2-aminoethyl)phenyl]methyl]but-2-ynamide
CID 107990224
N-[[4-(hydroxymethyl)phenyl]methyl]-1-methylcyclopentane-1-carboxamide
CID 107231871
propyl N-[[4-(2-aminoethyl)phenyl]methyl]carbamate
CID 112738600
4-[[4-(2-aminoethyl)phenyl]methylamino]-4-oxobutanoic acid
CID 153379116
2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethanamine
CID 104959118
N-[(4-chlorophenyl)methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 108899201

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoethyl)phenyl]methyl]-2,4,6-trimethyloxane-4-carboxamide;hydrochloride?
The IUPAC name of N-[[4-(2-aminoethyl)phenyl]methyl]-2,4,6-trimethyloxane-4-carboxamide;hydrochloride (CID 154577907) is N-[[4-(2-aminoethyl)phenyl]methyl]-2,4,6-trimethyloxane-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[[4-(2-aminoethyl)phenyl]methyl]-2,4,6-trimethyloxane-4-carboxamide;hydrochloride?
The canonical SMILES for N-[[4-(2-aminoethyl)phenyl]methyl]-2,4,6-trimethyloxane-4-carboxamide;hydrochloride is CC1CC(C)(C(=O)NCc2ccc(CCN)cc2)CC(C)O1.Cl.
What is the InChIKey of N-[[4-(2-aminoethyl)phenyl]methyl]-2,4,6-trimethyloxane-4-carboxamide;hydrochloride?
The InChIKey is XBMGTIZTUHHKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2.ClH/c1-13-10-18(3,11-14(2)22-13)17(21)20-12-16-6-4-15(5-7-16)8-9-19;/h4-7,13-14H,8-12,19H2,1-3H3,(H,20,21);1H.
What are the key properties of N-[[4-(2-aminoethyl)phenyl]methyl]-2,4,6-trimethyloxane-4-carboxamide;hydrochloride?
N-[[4-(2-aminoethyl)phenyl]methyl]-2,4,6-trimethyloxane-4-carboxamide;hydrochloride has a molecular weight of 340.90 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoethyl)phenyl]methyl]-2,4,6-trimethyloxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 154577907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).