2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol

C14H20BrNO3 — CID 103935624

IUPAC2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NC1CCOc2ccc(Br)cc21
InChIInChI=1S/C14H20BrNO3/c1-2-14(8-17,9-18)16-12-5-6-19-13-4-3-10(15)7-11(12)13/h3-4,7,12,16-18H,2,5-6,8-9H2,1H3
InChIKeyNFYIMSWDEJRTCU-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.00
Rot. Bonds5

About 2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol

2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol (PubChem CID 103935624) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol
PubChem CID103935624
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NC1CCOc2ccc(Br)cc21
InChIInChI=1S/C14H20BrNO3/c1-2-14(8-17,9-18)16-12-5-6-19-13-4-3-10(15)7-11(12)13/h3-4,7,12,16-18H,2,5-6,8-9H2,1H3
InChIKeyNFYIMSWDEJRTCU-UHFFFAOYSA-N
XLogP2.00
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol with MolForge

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Related Compounds

2-[[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]methyl]-2-ethylbutan-1-ol
CID 103904595
6-bromo-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 43512617
4-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-3,3-dimethylbutan-1-ol
CID 103787509
3-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol
CID 81338825
N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide
CID 167888581
6-bromo-N-tert-butylsulfanyl-3,4-dihydro-2H-chromen-4-amine
CID 166094073
2-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol
CID 103935764
6-bromo-N-(2-cyclohexylethyl)-3,4-dihydro-2H-chromen-4-amine
CID 63450747
1-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]pentan-2-ol
CID 115719269
(6-bromo-3,4-dihydro-2H-chromen-4-yl)carbamic acid
CID 18448605
6-bromo-N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104827910
6-bromo-N-(2-methylpropoxy)-3,4-dihydro-2H-chromen-4-amine
CID 82709942

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol (CID 103935624) is 2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol is CCC(CO)(CO)NC1CCOc2ccc(Br)cc21.
What is the InChIKey of 2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol?
The InChIKey is NFYIMSWDEJRTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-2-14(8-17,9-18)16-12-5-6-19-13-4-3-10(15)7-11(12)13/h3-4,7,12,16-18H,2,5-6,8-9H2,1H3.
What are the key properties of 2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol?
2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol has a molecular weight of 330.22 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-3,4-dihydro-2H-chromen-4-yl)amino]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 103935624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).