1-[2-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanol

C14H22BrNO — CID 114069658

IUPAC1-[2-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanol
SMILESCCC(C)N(CC)c1ccc(C(C)O)c(Br)c1
InChIInChI=1S/C14H22BrNO/c1-5-10(3)16(6-2)12-7-8-13(11(4)17)14(15)9-12/h7-11,17H,5-6H2,1-4H3
InChIKeyLPRQSVHXPCRBAA-UHFFFAOYSA-N
MW300.24 g/mol
LogP4.13
Rot. Bonds5

About 1-[2-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanol

1-[2-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanol (PubChem CID 114069658) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is 1-[2-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[2-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanol
PubChem CID114069658
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC Name1-[2-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanol
SMILESCCC(C)N(CC)c1ccc(C(C)O)c(Br)c1
InChIInChI=1S/C14H22BrNO/c1-5-10(3)16(6-2)12-7-8-13(11(4)17)14(15)9-12/h7-11,17H,5-6H2,1-4H3
InChIKeyLPRQSVHXPCRBAA-UHFFFAOYSA-N
XLogP4.13
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-(1-aminoethyl)-3-bromo-N-butan-2-yl-N-ethylaniline
CID 114068934
(1S)-1-[2-bromo-4-[propan-2-yl(prop-2-enyl)amino]phenyl]ethanol
CID 114069819
(1R)-1-[2-bromo-4-[cyclobutylmethyl(ethyl)amino]phenyl]ethanol
CID 114069882
1-[2-bromo-4-[butyl(cyclopropyl)amino]phenyl]ethanol
CID 114069706
1-[2-bromo-4-[cyclopentylmethyl(methyl)amino]phenyl]ethanol
CID 114069779
1-[2-[butan-2-yl(ethyl)amino]phenyl]ethanol
CID 43510195
(1S)-1-[5-[butan-2-yl(ethyl)amino]-2-pyridinyl]ethanol
CID 83132626
(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol
CID 63370802
3-N-butan-2-yl-3-N-ethylbenzene-1,3-diamine
CID 43274249
4-[butan-2-yl(ethyl)amino]-2-methylbenzaldehyde
CID 62135587
4-(aminomethyl)-N-butan-2-yl-N-ethylaniline
CID 43274064
4-[(1S)-1-aminoethyl]-N-butan-2-yl-N-ethylaniline
CID 63368258

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanol?
The IUPAC name of 1-[2-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanol (CID 114069658) is 1-[2-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanol.
What is the SMILES notation for 1-[2-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanol?
The canonical SMILES for 1-[2-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanol is CCC(C)N(CC)c1ccc(C(C)O)c(Br)c1.
What is the InChIKey of 1-[2-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanol?
The InChIKey is LPRQSVHXPCRBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-5-10(3)16(6-2)12-7-8-13(11(4)17)14(15)9-12/h7-11,17H,5-6H2,1-4H3.
What are the key properties of 1-[2-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanol?
1-[2-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanol has a molecular weight of 300.24 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanol is sourced from PubChem (CID 114069658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).