2-[2-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]propan-2-yl]-5-methylcyclohexan-1-ol

C20H32BrNO3 — CID 85199721

IUPAC2-[2-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]propan-2-yl]-5-methylcyclohexan-1-ol
SMILESCOc1cc(Br)c(CCNC(C)(C)C2CCC(C)CC2O)cc1OC
InChIInChI=1S/C20H32BrNO3/c1-13-6-7-15(17(23)10-13)20(2,3)22-9-8-14-11-18(24-4)19(25-5)12-16(14)21/h11-13,15,17,22-23H,6-10H2,1-5H3
InChIKeyDDOYVLKUFPOAPC-UHFFFAOYSA-N
MW414.38 g/mol
LogP4.17
Rot. Bonds7

About 2-[2-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]propan-2-yl]-5-methylcyclohexan-1-ol

2-[2-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]propan-2-yl]-5-methylcyclohexan-1-ol (PubChem CID 85199721) has the molecular formula C20H32BrNO3 and a molecular weight of 414.38 g/mol. Its IUPAC name is 2-[2-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]propan-2-yl]-5-methylcyclohexan-1-ol.

Molecular Properties

Compound Name2-[2-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]propan-2-yl]-5-methylcyclohexan-1-ol
PubChem CID85199721
Molecular FormulaC20H32BrNO3
Molecular Weight414.38 g/mol
Exact Mass413.16
IUPAC Name2-[2-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]propan-2-yl]-5-methylcyclohexan-1-ol
SMILESCOc1cc(Br)c(CCNC(C)(C)C2CCC(C)CC2O)cc1OC
InChIInChI=1S/C20H32BrNO3/c1-13-6-7-15(17(23)10-13)20(2,3)22-9-8-14-11-18(24-4)19(25-5)12-16(14)21/h11-13,15,17,22-23H,6-10H2,1-5H3
InChIKeyDDOYVLKUFPOAPC-UHFFFAOYSA-N
XLogP4.17
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-Bromophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 4831422
2-[(2-Bromo-4,5-dimethoxybenzyl)amino]-2-methyl-1-propanol
CID 2989356
(2R)-2-(2-bromophenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-ylpentane-1,5-diamine
CID 121499163
(+/-)-2-(2-bromo-4,5-dimethoxyphenyl)-2-hydroxy-N-isopropylethylamine
CID 62773924
2-[(2-Bromo-4,5-dimethoxyphenyl)methyl]-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
CID 85234673
(2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134868811
(2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134868904
(2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-2-(2-methylpropyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134868905
(2R,4aR,7S,8aS)-3-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134868929
5-Bromo-2-methoxy-4-[[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenol
CID 50167
4-[[2-Bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 66532565
2-[[2-Bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol
CID 66532618

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]propan-2-yl]-5-methylcyclohexan-1-ol?
The IUPAC name of 2-[2-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]propan-2-yl]-5-methylcyclohexan-1-ol (CID 85199721) is 2-[2-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]propan-2-yl]-5-methylcyclohexan-1-ol.
What is the SMILES notation for 2-[2-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]propan-2-yl]-5-methylcyclohexan-1-ol?
The canonical SMILES for 2-[2-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]propan-2-yl]-5-methylcyclohexan-1-ol is COc1cc(Br)c(CCNC(C)(C)C2CCC(C)CC2O)cc1OC.
What is the InChIKey of 2-[2-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]propan-2-yl]-5-methylcyclohexan-1-ol?
The InChIKey is DDOYVLKUFPOAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BrNO3/c1-13-6-7-15(17(23)10-13)20(2,3)22-9-8-14-11-18(24-4)19(25-5)12-16(14)21/h11-13,15,17,22-23H,6-10H2,1-5H3.
What are the key properties of 2-[2-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]propan-2-yl]-5-methylcyclohexan-1-ol?
2-[2-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]propan-2-yl]-5-methylcyclohexan-1-ol has a molecular weight of 414.38 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]propan-2-yl]-5-methylcyclohexan-1-ol is sourced from PubChem (CID 85199721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).