2-[(5-bromo-2-propoxyphenyl)methylidene]-N-tert-butylbutan-1-amine

C18H28BrNO — CID 79329522

IUPAC2-[(5-bromo-2-propoxyphenyl)methylidene]-N-tert-butylbutan-1-amine
SMILESCCCOc1ccc(Br)cc1C=C(CC)CNC(C)(C)C
InChIInChI=1S/C18H28BrNO/c1-6-10-21-17-9-8-16(19)12-15(17)11-14(7-2)13-20-18(3,4)5/h8-9,11-12,20H,6-7,10,13H2,1-5H3
InChIKeyNSFPXCMICHUXHQ-UHFFFAOYSA-N
MW354.33 g/mol
LogP5.42
Rot. Bonds7

About 2-[(5-bromo-2-propoxyphenyl)methylidene]-N-tert-butylbutan-1-amine

2-[(5-bromo-2-propoxyphenyl)methylidene]-N-tert-butylbutan-1-amine (PubChem CID 79329522) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is 2-[(5-bromo-2-propoxyphenyl)methylidene]-N-tert-butylbutan-1-amine.

Molecular Properties

Compound Name2-[(5-bromo-2-propoxyphenyl)methylidene]-N-tert-butylbutan-1-amine
PubChem CID79329522
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC Name2-[(5-bromo-2-propoxyphenyl)methylidene]-N-tert-butylbutan-1-amine
SMILESCCCOc1ccc(Br)cc1C=C(CC)CNC(C)(C)C
InChIInChI=1S/C18H28BrNO/c1-6-10-21-17-9-8-16(19)12-15(17)11-14(7-2)13-20-18(3,4)5/h8-9,11-12,20H,6-7,10,13H2,1-5H3
InChIKeyNSFPXCMICHUXHQ-UHFFFAOYSA-N
XLogP5.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-bromo-2-propoxyphenyl)methylidene]-N-(2-methoxyethyl)butan-1-amine
CID 79341715
N-tert-butyl-2-[(2,5-dimethoxyphenyl)methylidene]butan-1-amine
CID 79330031
2-[(5-bromo-2-propoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 79341999
(Z)-4-(5-bromo-2-propoxyphenyl)-3-methylbut-3-en-2-ol
CID 103091202
2-[(5-bromo-2-methoxyphenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine
CID 79338927
(Z)-4-(5-bromo-2-propoxyphenyl)-N-ethyl-3-methylbut-3-en-2-amine
CID 103093379
3-(5-bromo-2-propoxyphenyl)prop-2-en-1-ol
CID 79334203
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide
CID 51061812
4-bromo-2-tert-butyl-1-propoxybenzene
CID 22619457
3-(5-bromo-2-propoxyphenyl)prop-2-enal
CID 79330486
2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid
CID 131846401
(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enenitrile
CID 55206726

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-propoxyphenyl)methylidene]-N-tert-butylbutan-1-amine?
The IUPAC name of 2-[(5-bromo-2-propoxyphenyl)methylidene]-N-tert-butylbutan-1-amine (CID 79329522) is 2-[(5-bromo-2-propoxyphenyl)methylidene]-N-tert-butylbutan-1-amine.
What is the SMILES notation for 2-[(5-bromo-2-propoxyphenyl)methylidene]-N-tert-butylbutan-1-amine?
The canonical SMILES for 2-[(5-bromo-2-propoxyphenyl)methylidene]-N-tert-butylbutan-1-amine is CCCOc1ccc(Br)cc1C=C(CC)CNC(C)(C)C.
What is the InChIKey of 2-[(5-bromo-2-propoxyphenyl)methylidene]-N-tert-butylbutan-1-amine?
The InChIKey is NSFPXCMICHUXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-6-10-21-17-9-8-16(19)12-15(17)11-14(7-2)13-20-18(3,4)5/h8-9,11-12,20H,6-7,10,13H2,1-5H3.
What are the key properties of 2-[(5-bromo-2-propoxyphenyl)methylidene]-N-tert-butylbutan-1-amine?
2-[(5-bromo-2-propoxyphenyl)methylidene]-N-tert-butylbutan-1-amine has a molecular weight of 354.33 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-propoxyphenyl)methylidene]-N-tert-butylbutan-1-amine is sourced from PubChem (CID 79329522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).