5-(3-bromo-4-ethoxyphenyl)-N-tert-butyl-3-methylpentan-1-amine

C18H30BrNO — CID 104662928

IUPAC5-(3-bromo-4-ethoxyphenyl)-N-tert-butyl-3-methylpentan-1-amine
SMILESCCOc1ccc(CCC(C)CCNC(C)(C)C)cc1Br
InChIInChI=1S/C18H30BrNO/c1-6-21-17-10-9-15(13-16(17)19)8-7-14(2)11-12-20-18(3,4)5/h9-10,13-14,20H,6-8,11-12H2,1-5H3
InChIKeyGQZBLOJAGNACKV-UHFFFAOYSA-N
MW356.35 g/mol
LogP5.19
Rot. Bonds8

About 5-(3-bromo-4-ethoxyphenyl)-N-tert-butyl-3-methylpentan-1-amine

5-(3-bromo-4-ethoxyphenyl)-N-tert-butyl-3-methylpentan-1-amine (PubChem CID 104662928) has the molecular formula C18H30BrNO and a molecular weight of 356.35 g/mol. Its IUPAC name is 5-(3-bromo-4-ethoxyphenyl)-N-tert-butyl-3-methylpentan-1-amine.

Molecular Properties

Compound Name5-(3-bromo-4-ethoxyphenyl)-N-tert-butyl-3-methylpentan-1-amine
PubChem CID104662928
Molecular FormulaC18H30BrNO
Molecular Weight356.35 g/mol
Exact Mass355.15
IUPAC Name5-(3-bromo-4-ethoxyphenyl)-N-tert-butyl-3-methylpentan-1-amine
SMILESCCOc1ccc(CCC(C)CCNC(C)(C)C)cc1Br
InChIInChI=1S/C18H30BrNO/c1-6-21-17-10-9-15(13-16(17)19)8-7-14(2)11-12-20-18(3,4)5/h9-10,13-14,20H,6-8,11-12H2,1-5H3
InChIKeyGQZBLOJAGNACKV-UHFFFAOYSA-N
XLogP5.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.35
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3-bromo-4-methoxyphenyl)-N-tert-butyl-3-methylpentan-1-amine
CID 65304156
N-[5-(3-bromo-4-ethoxyphenyl)-3-methylpentyl]cyclopropanamine
CID 104662912
N-tert-butyl-5-(3,4-dimethylphenyl)-3-methylpentan-1-amine
CID 65304012
5-(3,4-diethoxyphenyl)-N,3-dimethylpentan-1-amine
CID 65304908
5-[2-(tert-butylamino)ethyl]-2-ethoxyaniline
CID 82257558
1-(3-bromo-4-ethoxyphenyl)-N-methylmethanamine
CID 17157575
5-(3-bromo-4-ethoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 104662891
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile
CID 55146051
2-bromo-1-ethoxy-4-pentylbenzene
CID 171368096
N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-amine
CID 65304418
1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 17159735
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]ethanol
CID 63063539

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-ethoxyphenyl)-N-tert-butyl-3-methylpentan-1-amine?
The IUPAC name of 5-(3-bromo-4-ethoxyphenyl)-N-tert-butyl-3-methylpentan-1-amine (CID 104662928) is 5-(3-bromo-4-ethoxyphenyl)-N-tert-butyl-3-methylpentan-1-amine.
What is the SMILES notation for 5-(3-bromo-4-ethoxyphenyl)-N-tert-butyl-3-methylpentan-1-amine?
The canonical SMILES for 5-(3-bromo-4-ethoxyphenyl)-N-tert-butyl-3-methylpentan-1-amine is CCOc1ccc(CCC(C)CCNC(C)(C)C)cc1Br.
What is the InChIKey of 5-(3-bromo-4-ethoxyphenyl)-N-tert-butyl-3-methylpentan-1-amine?
The InChIKey is GQZBLOJAGNACKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO/c1-6-21-17-10-9-15(13-16(17)19)8-7-14(2)11-12-20-18(3,4)5/h9-10,13-14,20H,6-8,11-12H2,1-5H3.
What are the key properties of 5-(3-bromo-4-ethoxyphenyl)-N-tert-butyl-3-methylpentan-1-amine?
5-(3-bromo-4-ethoxyphenyl)-N-tert-butyl-3-methylpentan-1-amine has a molecular weight of 356.35 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-ethoxyphenyl)-N-tert-butyl-3-methylpentan-1-amine is sourced from PubChem (CID 104662928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).