2-isocyanato-1-(3-methoxyphenyl)-N,N-dimethylethanamine

C12H16N2O2 — CID 63109938

IUPAC2-isocyanato-1-(3-methoxyphenyl)-N,N-dimethylethanamine
SMILESCOc1cccc(C(CN=C=O)N(C)C)c1
InChIInChI=1S/C12H16N2O2/c1-14(2)12(8-13-9-15)10-5-4-6-11(7-10)16-3/h4-7,12H,8H2,1-3H3
InChIKeyAJLNVHAMHHPFAY-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.63
Rot. Bonds5

About 2-isocyanato-1-(3-methoxyphenyl)-N,N-dimethylethanamine

2-isocyanato-1-(3-methoxyphenyl)-N,N-dimethylethanamine (PubChem CID 63109938) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-isocyanato-1-(3-methoxyphenyl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-isocyanato-1-(3-methoxyphenyl)-N,N-dimethylethanamine
PubChem CID63109938
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-isocyanato-1-(3-methoxyphenyl)-N,N-dimethylethanamine
SMILESCOc1cccc(C(CN=C=O)N(C)C)c1
InChIInChI=1S/C12H16N2O2/c1-14(2)12(8-13-9-15)10-5-4-6-11(7-10)16-3/h4-7,12H,8H2,1-3H3
InChIKeyAJLNVHAMHHPFAY-UHFFFAOYSA-N
XLogP1.63
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(dimethylamino)-3-(3-methoxyphenyl)propanoate
CID 116910243
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-hydroxyguanidine
CID 55079682
3-chloro-1-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 116907619
N'-ethyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 43177837
N'-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]cyclopropanecarboximidamide
CID 63173772
2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-4-methoxyphenol
CID 135757984
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propylguanidine
CID 62364368
N'-(2,2-dimethoxyethyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 63686447
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 51186668
2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]acetic acid
CID 43445772
(E)-3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid
CID 103235361
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111029410

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1-(3-methoxyphenyl)-N,N-dimethylethanamine?
The IUPAC name of 2-isocyanato-1-(3-methoxyphenyl)-N,N-dimethylethanamine (CID 63109938) is 2-isocyanato-1-(3-methoxyphenyl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-isocyanato-1-(3-methoxyphenyl)-N,N-dimethylethanamine?
The canonical SMILES for 2-isocyanato-1-(3-methoxyphenyl)-N,N-dimethylethanamine is COc1cccc(C(CN=C=O)N(C)C)c1.
What is the InChIKey of 2-isocyanato-1-(3-methoxyphenyl)-N,N-dimethylethanamine?
The InChIKey is AJLNVHAMHHPFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-14(2)12(8-13-9-15)10-5-4-6-11(7-10)16-3/h4-7,12H,8H2,1-3H3.
What are the key properties of 2-isocyanato-1-(3-methoxyphenyl)-N,N-dimethylethanamine?
2-isocyanato-1-(3-methoxyphenyl)-N,N-dimethylethanamine has a molecular weight of 220.27 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-(3-methoxyphenyl)-N,N-dimethylethanamine is sourced from PubChem (CID 63109938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).