2,2,6-trimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-4-amine

C18H29N3O — CID 82188315

IUPAC2,2,6-trimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-4-amine
SMILESCc1ccc2c(c1)C(N)C(CN1CCN(C)CC1)C(C)(C)O2
InChIInChI=1S/C18H29N3O/c1-13-5-6-16-14(11-13)17(19)15(18(2,3)22-16)12-21-9-7-20(4)8-10-21/h5-6,11,15,17H,7-10,12,19H2,1-4H3
InChIKeyVOFYYONSSWCMBE-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.03
Rot. Bonds2

About 2,2,6-trimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-4-amine

2,2,6-trimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-4-amine (PubChem CID 82188315) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 2,2,6-trimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-4-amine.

Molecular Properties

Compound Name2,2,6-trimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-4-amine
PubChem CID82188315
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name2,2,6-trimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-4-amine
SMILESCc1ccc2c(c1)C(N)C(CN1CCN(C)CC1)C(C)(C)O2
InChIInChI=1S/C18H29N3O/c1-13-5-6-16-14(11-13)17(19)15(18(2,3)22-16)12-21-9-7-20(4)8-10-21/h5-6,11,15,17H,7-10,12,19H2,1-4H3
InChIKeyVOFYYONSSWCMBE-UHFFFAOYSA-N
XLogP2.03
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ezlopitant
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1-(2-(2-Ethoxyphenyl)-1-phenylethyl)piperazine
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1-(1-Phenyl-2-(2-propoxyphenyl)ethyl)piperazine
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(2S,3S)-N-(5-tert-butyl-2-methoxybenzyl)-2-phenylpiperidin-3-amine
CID 44433393
(2S,3S)-N-[[2-methoxy-5-(1,1,1-trifluoropropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 44577989
(R)-1-(2-(2-ethoxyphenyl)-1-phenylethyl)piperazine hydrochloride
CID 16043230
1-Benzyl-4-chroman-3-ylmethyl-piperazine
CID 11338418
(2S,3S)-N-[[2-methoxy-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 44578056
2-[(4-Aminopiperidin-1-yl)methyl]-6-(2-ethoxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
CID 162677442
(2S,3S)-2-(Diphenylmethyl)-N-{[2-methoxy-5-(1-methylethyl)-phenyl]-methyl}-1-azabicyclo[2.2.2]octan-3-amine
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Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-4-amine?
The IUPAC name of 2,2,6-trimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-4-amine (CID 82188315) is 2,2,6-trimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-4-amine.
What is the SMILES notation for 2,2,6-trimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-4-amine?
The canonical SMILES for 2,2,6-trimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-4-amine is Cc1ccc2c(c1)C(N)C(CN1CCN(C)CC1)C(C)(C)O2.
What is the InChIKey of 2,2,6-trimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-4-amine?
The InChIKey is VOFYYONSSWCMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-13-5-6-16-14(11-13)17(19)15(18(2,3)22-16)12-21-9-7-20(4)8-10-21/h5-6,11,15,17H,7-10,12,19H2,1-4H3.
What are the key properties of 2,2,6-trimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-4-amine?
2,2,6-trimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-4-amine has a molecular weight of 303.45 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-4-amine is sourced from PubChem (CID 82188315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).